(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one

C24H26N4O4S — CID 26146679

IUPAC(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)Cc3cscn3)CC2=O)cc1
InChIInChI=1S/C24H26N4O4S/c1-31-21-6-4-18(5-7-21)11-27-12-22(32-15-19-3-2-8-25-10-19)13-28(14-24(27)30)23(29)9-20-16-33-17-26-20/h2-8,10,16-17,22H,9,11-15H2,1H3/t22-/m1/s1
InChIKeyWZTYPSNRMUPPLG-JOCHJYFZSA-N
MW466.56 g/mol
LogP2.55
Rot. Bonds8

About (6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one

(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one (PubChem CID 26146679) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is (6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
PubChem CID26146679
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)Cc3cscn3)CC2=O)cc1
InChIInChI=1S/C24H26N4O4S/c1-31-21-6-4-18(5-7-21)11-27-12-22(32-15-19-3-2-8-25-10-19)13-28(14-24(27)30)23(29)9-20-16-33-17-26-20/h2-8,10,16-17,22H,9,11-15H2,1H3/t22-/m1/s1
InChIKeyWZTYPSNRMUPPLG-JOCHJYFZSA-N
XLogP2.55
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one (CID 26146679) is (6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one is COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)Cc3cscn3)CC2=O)cc1.
What is the InChIKey of (6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one?
The InChIKey is WZTYPSNRMUPPLG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-31-21-6-4-18(5-7-21)11-27-12-22(32-15-19-3-2-8-25-10-19)13-28(14-24(27)30)23(29)9-20-16-33-17-26-20/h2-8,10,16-17,22H,9,11-15H2,1H3/t22-/m1/s1.
What are the key properties of (6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one?
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one has a molecular weight of 466.56 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26146679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).