(2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide

C19H25N3OS — CID 129399057

IUPAC(2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide
SMILESC[C@@H](C(=O)N(Cc1ccccn1)[C@H]1CCCNCC1)c1cccs1
InChIInChI=1S/C19H25N3OS/c1-15(18-8-5-13-24-18)19(23)22(14-16-6-2-3-11-21-16)17-7-4-10-20-12-9-17/h2-3,5-6,8,11,13,15,17,20H,4,7,9-10,12,14H2,1H3/t15-,17+/m1/s1
InChIKeyZUAILSJKIIGYQQ-WBVHZDCISA-N
MW343.50 g/mol
LogP3.42
Rot. Bonds5

About (2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide

(2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide (PubChem CID 129399057) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide
PubChem CID129399057
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide
SMILESC[C@@H](C(=O)N(Cc1ccccn1)[C@H]1CCCNCC1)c1cccs1
InChIInChI=1S/C19H25N3OS/c1-15(18-8-5-13-24-18)19(23)22(14-16-6-2-3-11-21-16)17-7-4-10-20-12-9-17/h2-3,5-6,8,11,13,15,17,20H,4,7,9-10,12,14H2,1H3/t15-,17+/m1/s1
InChIKeyZUAILSJKIIGYQQ-WBVHZDCISA-N
XLogP3.42
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide (CID 129399057) is (2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide is C[C@@H](C(=O)N(Cc1ccccn1)[C@H]1CCCNCC1)c1cccs1.
What is the InChIKey of (2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide?
The InChIKey is ZUAILSJKIIGYQQ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H25N3OS/c1-15(18-8-5-13-24-18)19(23)22(14-16-6-2-3-11-21-16)17-7-4-10-20-12-9-17/h2-3,5-6,8,11,13,15,17,20H,4,7,9-10,12,14H2,1H3/t15-,17+/m1/s1.
What are the key properties of (2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide?
(2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide has a molecular weight of 343.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-azepan-4-yl]-N-(pyridin-2-ylmethyl)-2-thiophen-2-ylpropanamide is sourced from PubChem (CID 129399057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).