N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C19H21N5O3S — CID 75491587

IUPACN-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESCSCC[C@@H]1NC(=O)c2cc(NC(=O)c3n[nH]c4c3CCC4)ccc2NC1=O
InChIInChI=1S/C19H21N5O3S/c1-28-8-7-15-18(26)21-13-6-5-10(9-12(13)17(25)22-15)20-19(27)16-11-3-2-4-14(11)23-24-16/h5-6,9,15H,2-4,7-8H2,1H3,(H,20,27)(H,21,26)(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyYWVQJDNARUEYPE-HNNXBMFYSA-N
MW399.48 g/mol
LogP1.95
Rot. Bonds5

About N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 75491587) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID75491587
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESCSCC[C@@H]1NC(=O)c2cc(NC(=O)c3n[nH]c4c3CCC4)ccc2NC1=O
InChIInChI=1S/C19H21N5O3S/c1-28-8-7-15-18(26)21-13-6-5-10(9-12(13)17(25)22-15)20-19(27)16-11-3-2-4-14(11)23-24-16/h5-6,9,15H,2-4,7-8H2,1H3,(H,20,27)(H,21,26)(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyYWVQJDNARUEYPE-HNNXBMFYSA-N
XLogP1.95
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 75491587) is N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is CSCC[C@@H]1NC(=O)c2cc(NC(=O)c3n[nH]c4c3CCC4)ccc2NC1=O.
What is the InChIKey of N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is YWVQJDNARUEYPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-28-8-7-15-18(26)21-13-6-5-10(9-12(13)17(25)22-15)20-19(27)16-11-3-2-4-14(11)23-24-16/h5-6,9,15H,2-4,7-8H2,1H3,(H,20,27)(H,21,26)(H,22,25)(H,23,24)/t15-/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]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 75491587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).