N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide

C20H19N7O3S — CID 75491592

IUPACN-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide
SMILESCSCC[C@@H]1NC(=O)c2cc(NC(=O)c3ccc(-n4cnnn4)cc3)ccc2NC1=O
InChIInChI=1S/C20H19N7O3S/c1-31-9-8-17-20(30)23-16-7-4-13(10-15(16)19(29)24-17)22-18(28)12-2-5-14(6-3-12)27-11-21-25-26-27/h2-7,10-11,17H,8-9H2,1H3,(H,22,28)(H,23,30)(H,24,29)/t17-/m0/s1
InChIKeyAXAHJPXJIPISEN-KRWDZBQOSA-N
MW437.49 g/mol
LogP1.72
Rot. Bonds6

About N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide

N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide (PubChem CID 75491592) has the molecular formula C20H19N7O3S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide
PubChem CID75491592
Molecular FormulaC20H19N7O3S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC NameN-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide
SMILESCSCC[C@@H]1NC(=O)c2cc(NC(=O)c3ccc(-n4cnnn4)cc3)ccc2NC1=O
InChIInChI=1S/C20H19N7O3S/c1-31-9-8-17-20(30)23-16-7-4-13(10-15(16)19(29)24-17)22-18(28)12-2-5-14(6-3-12)27-11-21-25-26-27/h2-7,10-11,17H,8-9H2,1H3,(H,22,28)(H,23,30)(H,24,29)/t17-/m0/s1
InChIKeyAXAHJPXJIPISEN-KRWDZBQOSA-N
XLogP1.72
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(tetrazol-1-yl)benzamide
CID 71826615
N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 75492217
(3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 97357776
N-(4-ethylphenyl)-4-(tetrazol-1-yl)benzamide
CID 7465186
4-iodo-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26729235
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-4-(5-methyltetrazol-1-yl)benzamide
CID 91903490
N-[4-(tetrazol-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 7930055
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(tetrazol-1-yl)benzamide
CID 136578425
4-(tetrazol-1-yl)benzohydrazide
CID 2114009
4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 17011174
N-(2-methylsulfanylphenyl)-4-(tetrazol-1-yl)benzamide
CID 7465229
N-(2-propan-2-yl-1,3-benzoxazol-5-yl)-4-(tetrazol-1-yl)benzamide
CID 47026774

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide (CID 75491592) is N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide is CSCC[C@@H]1NC(=O)c2cc(NC(=O)c3ccc(-n4cnnn4)cc3)ccc2NC1=O.
What is the InChIKey of N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide?
The InChIKey is AXAHJPXJIPISEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N7O3S/c1-31-9-8-17-20(30)23-16-7-4-13(10-15(16)19(29)24-17)22-18(28)12-2-5-14(6-3-12)27-11-21-25-26-27/h2-7,10-11,17H,8-9H2,1H3,(H,22,28)(H,23,30)(H,24,29)/t17-/m0/s1.
What are the key properties of N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide?
N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide has a molecular weight of 437.49 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 75491592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).