(3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one

C18H29N3OS — CID 97232910

IUPAC(3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
SMILESCc1cnc([C@@H](N[C@@H](C)CC(=O)N2CCCCCC2)C2CC2)s1
InChIInChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)20-17(15-7-8-15)18-19-12-14(2)23-18/h12-13,15,17,20H,3-11H2,1-2H3/t13-,17-/m0/s1
InChIKeyYHZSJQPEDCMJFM-GUYCJALGSA-N
MW335.52 g/mol
LogP3.67
Rot. Bonds6

About (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one

(3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one (PubChem CID 97232910) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one.

Molecular Properties

Compound Name(3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
PubChem CID97232910
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name(3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
SMILESCc1cnc([C@@H](N[C@@H](C)CC(=O)N2CCCCCC2)C2CC2)s1
InChIInChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)20-17(15-7-8-15)18-19-12-14(2)23-18/h12-13,15,17,20H,3-11H2,1-2H3/t13-,17-/m0/s1
InChIKeyYHZSJQPEDCMJFM-GUYCJALGSA-N
XLogP3.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
The IUPAC name of (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one (CID 97232910) is (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one.
What is the SMILES notation for (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
The canonical SMILES for (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one is Cc1cnc([C@@H](N[C@@H](C)CC(=O)N2CCCCCC2)C2CC2)s1.
What is the InChIKey of (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
The InChIKey is YHZSJQPEDCMJFM-GUYCJALGSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)20-17(15-7-8-15)18-19-12-14(2)23-18/h12-13,15,17,20H,3-11H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?
(3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one has a molecular weight of 335.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one is sourced from PubChem (CID 97232910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).