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

C20H23N5O3S — CID 75492217

IUPACN-[(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
SMILESCSCC[C@@H]1NC(=O)c2cc(NC(=O)c3n[nH]c4c3CCCC4)ccc2NC1=O
InChIInChI=1S/C20H23N5O3S/c1-29-9-8-16-19(27)22-14-7-6-11(10-13(14)18(26)23-16)21-20(28)17-12-4-2-3-5-15(12)24-25-17/h6-7,10,16H,2-5,8-9H2,1H3,(H,21,28)(H,22,27)(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyGCJOSWWOZVGEBN-INIZCTEOSA-N
MW413.50 g/mol
LogP2.34
Rot. Bonds5

About 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

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 (PubChem CID 75492217) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID75492217
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-[(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
SMILESCSCC[C@@H]1NC(=O)c2cc(NC(=O)c3n[nH]c4c3CCCC4)ccc2NC1=O
InChIInChI=1S/C20H23N5O3S/c1-29-9-8-16-19(27)22-14-7-6-11(10-13(14)18(26)23-16)21-20(28)17-12-4-2-3-5-15(12)24-25-17/h6-7,10,16H,2-5,8-9H2,1H3,(H,21,28)(H,22,27)(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyGCJOSWWOZVGEBN-INIZCTEOSA-N
XLogP2.34
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.34
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]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSCC[C@@H]1NC(=O)c2cc(NC(=O)c3n[nH]c4c3CCCC4)ccc2NC1=O.
What is the InChIKey of N-[(3S)-3-(2-methylsulfanylethyl)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is GCJOSWWOZVGEBN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-29-9-8-16-19(27)22-14-7-6-11(10-13(14)18(26)23-16)21-20(28)17-12-4-2-3-5-15(12)24-25-17/h6-7,10,16H,2-5,8-9H2,1H3,(H,21,28)(H,22,27)(H,23,26)(H,24,25)/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]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
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 has a molecular weight of 413.50 g/mol, XLogP of 2.34, 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]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 75492217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).