N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide

C17H20N4O2S — CID 99830066

IUPACN-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H20N4O2S/c22-16(12-2-3-12)20-6-1-7-21(9-8-20)17(23)19-13-4-5-15-14(10-13)18-11-24-15/h4-5,10-12H,1-3,6-9H2,(H,19,23)
InChIKeyXRKLLNJTPPIMAM-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.77
Rot. Bonds2

About N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide

N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 99830066) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
PubChem CID99830066
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H20N4O2S/c22-16(12-2-3-12)20-6-1-7-21(9-8-20)17(23)19-13-4-5-15-14(10-13)18-11-24-15/h4-5,10-12H,1-3,6-9H2,(H,19,23)
InChIKeyXRKLLNJTPPIMAM-UHFFFAOYSA-N
XLogP2.77
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-6-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99592169
1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122078635
N-(1,3-benzothiazol-5-yl)-4-[(1R,2R)-2-hydroxycyclohexyl]piperazine-1-carboxamide
CID 133115452
N-(1,3-benzothiazol-5-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
CID 118767759
(3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 125131303
N-(1,3-benzothiazol-5-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
CID 72904604
4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 74246966
N-quinoxalin-6-ylpiperidine-1-carboxamide
CID 798080
N-(1,3-benzothiazol-5-yl)piperidine-3-carboxamide
CID 119296080
4-(cyclobutanecarbonyl)-N-(4-phenylphenyl)-1,4-diazepane-1-carboxamide
CID 74243293
N-(1,3-benzothiazol-5-yl)-1-(oxan-4-yl)piperidine-3-carboxamide
CID 131895532
1-(1,3-benzothiazol-5-yl)-3-(5-cyclobutyl-1,3-thiazol-2-yl)urea
CID 22731379

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide (CID 99830066) is N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc2scnc2c1)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XRKLLNJTPPIMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-16(12-2-3-12)20-6-1-7-21(9-8-20)17(23)19-13-4-5-15-14(10-13)18-11-24-15/h4-5,10-12H,1-3,6-9H2,(H,19,23).
What are the key properties of N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 99830066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).