N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C20H21ClN6O2S — CID 4283988

IUPACN-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2cccc(Cl)c2N2CCCC2)cc1
InChIInChI=1S/C20H21ClN6O2S/c1-29-15-9-7-14(8-10-15)27-20(23-24-25-27)30-13-18(28)22-17-6-4-5-16(21)19(17)26-11-2-3-12-26/h4-10H,2-3,11-13H2,1H3,(H,22,28)
InChIKeyCQMBIEIUCAHBAS-UHFFFAOYSA-N
MW444.95 g/mol
LogP3.66
Rot. Bonds7

About N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4283988) has the molecular formula C20H21ClN6O2S and a molecular weight of 444.95 g/mol. Its IUPAC name is N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID4283988
Molecular FormulaC20H21ClN6O2S
Molecular Weight444.95 g/mol
Exact Mass444.11
IUPAC NameN-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2cccc(Cl)c2N2CCCC2)cc1
InChIInChI=1S/C20H21ClN6O2S/c1-29-15-9-7-14(8-10-15)27-20(23-24-25-27)30-13-18(28)22-17-6-4-5-16(21)19(17)26-11-2-3-12-26/h4-10H,2-3,11-13H2,1H3,(H,22,28)
InChIKeyCQMBIEIUCAHBAS-UHFFFAOYSA-N
XLogP3.66
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-2-piperidin-1-ylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4528546
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4680043
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5041418
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 2982401
1-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 7863721
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
N-(3-chloro-4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2596083
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4814756
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4265931
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4993355
N-(2,6-dichlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4814771

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 4283988) is N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(-n2nnnc2SCC(=O)Nc2cccc(Cl)c2N2CCCC2)cc1.
What is the InChIKey of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is CQMBIEIUCAHBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2S/c1-29-15-9-7-14(8-10-15)27-20(23-24-25-27)30-13-18(28)22-17-6-4-5-16(21)19(17)26-11-2-3-12-26/h4-10H,2-3,11-13H2,1H3,(H,22,28).
What are the key properties of N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 444.95 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 4283988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).