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

C21H20N6O3S — CID 75491571

IUPACN-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
SMILESCSCC[C@@H]1NC(=O)c2cc(NC(=O)c3cc(-c4cccnc4)n[nH]3)ccc2NC1=O
InChIInChI=1S/C21H20N6O3S/c1-31-8-6-16-20(29)24-15-5-4-13(9-14(15)19(28)25-16)23-21(30)18-10-17(26-27-18)12-3-2-7-22-11-12/h2-5,7,9-11,16H,6,8H2,1H3,(H,23,30)(H,24,29)(H,25,28)(H,26,27)/t16-/m0/s1
InChIKeyXGGRWEMOMMWJJT-INIZCTEOSA-N
MW436.50 g/mol
LogP2.53
Rot. Bonds6

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

N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide (PubChem CID 75491571) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
PubChem CID75491571
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
SMILESCSCC[C@@H]1NC(=O)c2cc(NC(=O)c3cc(-c4cccnc4)n[nH]3)ccc2NC1=O
InChIInChI=1S/C21H20N6O3S/c1-31-8-6-16-20(29)24-15-5-4-13(9-14(15)19(28)25-16)23-21(30)18-10-17(26-27-18)12-3-2-7-22-11-12/h2-5,7,9-11,16H,6,8H2,1H3,(H,23,30)(H,24,29)(H,25,28)(H,26,27)/t16-/m0/s1
InChIKeyXGGRWEMOMMWJJT-INIZCTEOSA-N
XLogP2.53
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide (CID 75491571) is N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide is CSCC[C@@H]1NC(=O)c2cc(NC(=O)c3cc(-c4cccnc4)n[nH]3)ccc2NC1=O.
What is the InChIKey of N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The InChIKey is XGGRWEMOMMWJJT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-31-8-6-16-20(29)24-15-5-4-13(9-14(15)19(28)25-16)23-21(30)18-10-17(26-27-18)12-3-2-7-22-11-12/h2-5,7,9-11,16H,6,8H2,1H3,(H,23,30)(H,24,29)(H,25,28)(H,26,27)/t16-/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]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 75491571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).