4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid

C45H51N15O9S3 — CID 163795878

IUPAC4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H19N5O3S.C15H17N5O3S.C14H15N5O3S/c22-14(20-9-3-1-2-4-10-20)11-25-16-17-18-19-21(16)13-7-5-12(6-8-13)15(23)24;21-13(19-8-2-1-3-9-19)10-24-15-16-17-18-20(15)12-6-4-11(5-7-12)14(22)23;20-12(18-7-1-2-8-18)9-23-14-15-16-17-19(14)11-5-3-10(4-6-11)13(21)22/h5-8H,1-4,9-11H2,(H,23,24);4-7H,1-3,8-10H2,(H,22,23);3-6H,1-2,7-9H2,(H,21,22)
InChIKeyNASUWIVESRWSLN-UHFFFAOYSA-N
MW1042.20 g/mol
LogP4.40
Rot. Bonds15

About 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 163795878) has the molecular formula C45H51N15O9S3 and a molecular weight of 1042.20 g/mol. Its IUPAC name is 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
PubChem CID163795878
Molecular FormulaC45H51N15O9S3
Molecular Weight1042.20 g/mol
Exact Mass1041.32
IUPAC Name4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H19N5O3S.C15H17N5O3S.C14H15N5O3S/c22-14(20-9-3-1-2-4-10-20)11-25-16-17-18-19-21(16)13-7-5-12(6-8-13)15(23)24;21-13(19-8-2-1-3-9-19)10-24-15-16-17-18-20(15)12-6-4-11(5-7-12)14(22)23;20-12(18-7-1-2-8-18)9-23-14-15-16-17-19(14)11-5-3-10(4-6-11)13(21)22/h5-8H,1-4,9-11H2,(H,23,24);4-7H,1-3,8-10H2,(H,22,23);3-6H,1-2,7-9H2,(H,21,22)
InChIKeyNASUWIVESRWSLN-UHFFFAOYSA-N
XLogP4.40
TPSA303.63 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.20
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid with MolForge

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Related Compounds

4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163516920
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
methyl 4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1037954
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2198213
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7474218
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300
1-(4-methylpiperidin-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713616

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid (CID 163795878) is 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is NASUWIVESRWSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S.C15H17N5O3S.C14H15N5O3S/c22-14(20-9-3-1-2-4-10-20)11-25-16-17-18-19-21(16)13-7-5-12(6-8-13)15(23)24;21-13(19-8-2-1-3-9-19)10-24-15-16-17-18-20(15)12-6-4-11(5-7-12)14(22)23;20-12(18-7-1-2-8-18)9-23-14-15-16-17-19(14)11-5-3-10(4-6-11)13(21)22/h5-8H,1-4,9-11H2,(H,23,24);4-7H,1-3,8-10H2,(H,22,23);3-6H,1-2,7-9H2,(H,21,22).
What are the key properties of 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 1042.20 g/mol, XLogP of 4.40, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 163795878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).