(4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C21H24N4O5S2 — CID 40858866

IUPAC(4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1
InChIInChI=1S/C21H24N4O5S2/c1-15-12-19(26)23-17-4-2-3-5-18(17)25(15)21(27)14-31-20-7-6-16(13-22-20)32(28,29)24-8-10-30-11-9-24/h2-7,13,15H,8-12,14H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyDIWDKPGDMMLFFS-HNNXBMFYSA-N
MW476.58 g/mol
LogP1.96
Rot. Bonds5

About (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 40858866) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID40858866
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC Name(4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1
InChIInChI=1S/C21H24N4O5S2/c1-15-12-19(26)23-17-4-2-3-5-18(17)25(15)21(27)14-31-20-7-6-16(13-22-20)32(28,29)24-8-10-30-11-9-24/h2-7,13,15H,8-12,14H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyDIWDKPGDMMLFFS-HNNXBMFYSA-N
XLogP1.96
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methylmorpholin-4-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 24578006
(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7101275
1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 7569990
1-morpholin-4-yl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 7561679
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7774852
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560327
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-1-naphthalen-2-ylethanone
CID 38974013
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3173784
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7774854
(4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40917424
N,N-bis(2-methylpropyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 55377579

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 40858866) is (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1.
What is the InChIKey of (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is DIWDKPGDMMLFFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-15-12-19(26)23-17-4-2-3-5-18(17)25(15)21(27)14-31-20-7-6-16(13-22-20)32(28,29)24-8-10-30-11-9-24/h2-7,13,15H,8-12,14H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 476.58 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-[2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 40858866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).