(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one

C25H24N4O3S — CID 122600582

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4nccs4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C25H24N4O3S/c1-32-20-7-8-21-18(12-20)13-22(27-21)25(31)28-14-19(11-17-5-3-2-4-6-17)29(24(30)16-28)15-23-26-9-10-33-23/h2-10,12-13,19,27H,11,14-16H2,1H3/t19-/m0/s1
InChIKeyKKQUBOQTPGOCFF-IBGZPJMESA-N
MW460.56 g/mol
LogP3.73
Rot. Bonds6

About (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one (PubChem CID 122600582) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one
PubChem CID122600582
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4nccs4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C25H24N4O3S/c1-32-20-7-8-21-18(12-20)13-22(27-21)25(31)28-14-19(11-17-5-3-2-4-6-17)29(24(30)16-28)15-23-26-9-10-33-23/h2-10,12-13,19,27H,11,14-16H2,1H3/t19-/m0/s1
InChIKeyKKQUBOQTPGOCFF-IBGZPJMESA-N
XLogP3.73
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one (CID 122600582) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4nccs4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one?
The InChIKey is KKQUBOQTPGOCFF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-32-20-7-8-21-18(12-20)13-22(27-21)25(31)28-14-19(11-17-5-3-2-4-6-17)29(24(30)16-28)15-23-26-9-10-33-23/h2-10,12-13,19,27H,11,14-16H2,1H3/t19-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one has a molecular weight of 460.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1,3-thiazol-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 122600582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).