N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

C13H20N4OS — CID 47377713

IUPACN-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)NC3CC3)CC2)n1
InChIInChI=1S/C13H20N4OS/c1-10-9-19-13(14-10)17-6-2-5-16(7-8-17)12(18)15-11-3-4-11/h9,11H,2-8H2,1H3,(H,15,18)
InChIKeyXSUFSNNTFCZZEV-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.84
Rot. Bonds2

About N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide

N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 47377713) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID47377713
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
SMILESCc1csc(N2CCCN(C(=O)NC3CC3)CC2)n1
InChIInChI=1S/C13H20N4OS/c1-10-9-19-13(14-10)17-6-2-5-16(7-8-17)12(18)15-11-3-4-11/h9,11H,2-8H2,1H3,(H,15,18)
InChIKeyXSUFSNNTFCZZEV-UHFFFAOYSA-N
XLogP1.84
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide (CID 47377713) is N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is Cc1csc(N2CCCN(C(=O)NC3CC3)CC2)n1.
What is the InChIKey of N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is XSUFSNNTFCZZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-10-9-19-13(14-10)17-6-2-5-16(7-8-17)12(18)15-11-3-4-11/h9,11H,2-8H2,1H3,(H,15,18).
What are the key properties of N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide?
N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 280.40 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 47377713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).