[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

C19H20N4OS2 — CID 131931744

IUPAC[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1cnccc1N1CCCN(C(=O)c2csc(-c3cccs3)n2)CC1
InChIInChI=1S/C19H20N4OS2/c1-14-12-20-6-5-16(14)22-7-3-8-23(10-9-22)19(24)15-13-26-18(21-15)17-4-2-11-25-17/h2,4-6,11-13H,3,7-10H2,1H3
InChIKeySPKXDKMRXVCFNA-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.93
Rot. Bonds3

About [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 131931744) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID131931744
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1cnccc1N1CCCN(C(=O)c2csc(-c3cccs3)n2)CC1
InChIInChI=1S/C19H20N4OS2/c1-14-12-20-6-5-16(14)22-7-3-8-23(10-9-22)19(24)15-13-26-18(21-15)17-4-2-11-25-17/h2,4-6,11-13H,3,7-10H2,1H3
InChIKeySPKXDKMRXVCFNA-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 38710863
phenyl-[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 78813030
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
piperidin-1-yl-[1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methanone
CID 55438799
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 55474755
(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809948
[(3S)-3-hydroxypiperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 107224496
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 62357457
(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 50952901
[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
CID 3861578

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone (CID 131931744) is [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone is Cc1cnccc1N1CCCN(C(=O)c2csc(-c3cccs3)n2)CC1.
What is the InChIKey of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is SPKXDKMRXVCFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-14-12-20-6-5-16(14)22-7-3-8-23(10-9-22)19(24)15-13-26-18(21-15)17-4-2-11-25-17/h2,4-6,11-13H,3,7-10H2,1H3.
What are the key properties of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 384.53 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 131931744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).