1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone

Name: 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₈N₄O₂S — CID 110111120

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone

SMILESCC(=O)N1CCCN(C(=O)c2cccnc2-c2cncs2)CC1

InChIInChI=1S/C16H18N4O2S/c1-12(21)19-6-3-7-20(9-8-19)16(22)13-4-2-5-18-15(13)14-10-17-11-23-14/h2,4-5,10-11H,3,6-9H2,1H3

InChIKeyMMWOJZQEHIOURT-UHFFFAOYSA-N

MW330.41 g/mol

LogP1.90

Rot. Bonds2

About 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 110111120) has the molecular formula C₁₆H₁₈N₄O₂S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name	1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID	110111120
Molecular Formula	C₁₆H₁₈N₄O₂S
Molecular Weight	330.41 g/mol
Exact Mass	330.12
IUPAC Name	1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILES	CC(=O)N1CCCN(C(=O)c2cccnc2-c2cncs2)CC1
InChI	InChI=1S/C16H18N4O2S/c1-12(21)19-6-3-7-20(9-8-19)16(22)13-4-2-5-18-15(13)14-10-17-11-23-14/h2,4-5,10-11H,3,6-9H2,1H3
InChIKey	MMWOJZQEHIOURT-UHFFFAOYSA-N
XLogP	1.90
TPSA	66.40 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.41
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 110111120) is 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2cccnc2-c2cncs2)CC1.

What is the InChIKey of 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is MMWOJZQEHIOURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-12(21)19-6-3-7-20(9-8-19)16(22)13-4-2-5-18-15(13)14-10-17-11-23-14/h2,4-5,10-11H,3,6-9H2,1H3.

What are the key properties of 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone?

1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 330.41 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(1,3-thiazol-5-yl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 110111120 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.