4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide

C19H30N4O2S — CID 127610374

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide
SMILESCc1nc(CN2CCCN(C(=O)NC3CCOC4(CCC4)C3)CC2)cs1
InChIInChI=1S/C19H30N4O2S/c1-15-20-17(14-26-15)13-22-7-3-8-23(10-9-22)18(24)21-16-4-11-25-19(12-16)5-2-6-19/h14,16H,2-13H2,1H3,(H,21,24)
InChIKeySCIJFXDHHORYIU-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.77
Rot. Bonds3

About 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide (PubChem CID 127610374) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide
PubChem CID127610374
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide
SMILESCc1nc(CN2CCCN(C(=O)NC3CCOC4(CCC4)C3)CC2)cs1
InChIInChI=1S/C19H30N4O2S/c1-15-20-17(14-26-15)13-22-7-3-8-23(10-9-22)18(24)21-16-4-11-25-19(12-16)5-2-6-19/h14,16H,2-13H2,1H3,(H,21,24)
InChIKeySCIJFXDHHORYIU-UHFFFAOYSA-N
XLogP2.77
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 38204358
N-cyclohexyl-4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxamide
CID 56514845
N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 154837725
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]piperazine-1-carboxamide
CID 94031393
2-cyclopentyloxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56802177
N-(2-iodophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3802510
cyclohexyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 110714326
7-bicyclo[4.1.0]heptanyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 46972591
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 154837717
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide (CID 127610374) is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide is Cc1nc(CN2CCCN(C(=O)NC3CCOC4(CCC4)C3)CC2)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is SCIJFXDHHORYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-15-20-17(14-26-15)13-22-7-3-8-23(10-9-22)18(24)21-16-4-11-25-19(12-16)5-2-6-19/h14,16H,2-13H2,1H3,(H,21,24).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide?
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 378.54 g/mol, XLogP of 2.77, 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-(5-oxaspiro[3.5]nonan-8-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 127610374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).