4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide

C16H21N5OS — CID 154837717

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
SMILESCc1nc(CN2CCCN(C(=O)Nc3cccnc3)CC2)cs1
InChIInChI=1S/C16H21N5OS/c1-13-18-15(12-23-13)11-20-6-3-7-21(9-8-20)16(22)19-14-4-2-5-17-10-14/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,19,22)
InChIKeyDCZAKJZFRMARQV-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.59
Rot. Bonds3

About 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide (PubChem CID 154837717) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
PubChem CID154837717
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
SMILESCc1nc(CN2CCCN(C(=O)Nc3cccnc3)CC2)cs1
InChIInChI=1S/C16H21N5OS/c1-13-18-15(12-23-13)11-20-6-3-7-21(9-8-20)16(22)19-14-4-2-5-17-10-14/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,19,22)
InChIKeyDCZAKJZFRMARQV-UHFFFAOYSA-N
XLogP2.59
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741
N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 154837725
N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3802510
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 112825394
N-[3-(cyclopropylcarbamoyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 55698997
N-(3-fluoro-4-sulfamoylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 75400074
N-cyclopentyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 38204358
4-methyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 3370606
(3S,3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
CID 124803531
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
N-(2,2-dimethylpropyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 110747501
N-naphthalen-2-yl-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 74224967

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide (CID 154837717) is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide is Cc1nc(CN2CCCN(C(=O)Nc3cccnc3)CC2)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide?
The InChIKey is DCZAKJZFRMARQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-13-18-15(12-23-13)11-20-6-3-7-21(9-8-20)16(22)19-14-4-2-5-17-10-14/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,19,22).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide?
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 154837717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).