N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide

C21H25N5O4S — CID 42886414

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)C(NC(=O)CSc1nnnn1Cc1ccco1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H25N5O4S/c1-14(2)20(15-6-7-17-18(11-15)30-10-4-9-29-17)22-19(27)13-31-21-23-24-25-26(21)12-16-5-3-8-28-16/h3,5-8,11,14,20H,4,9-10,12-13H2,1-2H3,(H,22,27)
InChIKeyJLWDHYXMGAXSEK-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.08
Rot. Bonds8

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 42886414) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID42886414
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)C(NC(=O)CSc1nnnn1Cc1ccco1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H25N5O4S/c1-14(2)20(15-6-7-17-18(11-15)30-10-4-9-29-17)22-19(27)13-31-21-23-24-25-26(21)12-16-5-3-8-28-16/h3,5-8,11,14,20H,4,9-10,12-13H2,1-2H3,(H,22,27)
InChIKeyJLWDHYXMGAXSEK-UHFFFAOYSA-N
XLogP3.08
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594570
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41217861
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 42920797
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 18140834
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41291575
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[1-(2,4-dichlorophenyl)ethyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46694179
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42106138
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 24601610
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide
CID 46969041
N-cyclopropyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 47138151

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide (CID 42886414) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide is CC(C)C(NC(=O)CSc1nnnn1Cc1ccco1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is JLWDHYXMGAXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-14(2)20(15-6-7-17-18(11-15)30-10-4-9-29-17)22-19(27)13-31-21-23-24-25-26(21)12-16-5-3-8-28-16/h3,5-8,11,14,20H,4,9-10,12-13H2,1-2H3,(H,22,27).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 443.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 42886414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).