1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

C12H13N3OS — CID 115452221

IUPAC1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESNCC1(C(=O)Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C12H13N3OS/c13-7-12(5-6-12)10(16)15-11-14-8-3-1-2-4-9(8)17-11/h1-4H,5-7,13H2,(H,14,15,16)
InChIKeyMBUZSLSHCSCLAH-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.97
Rot. Bonds3

About 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 115452221) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID115452221
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESNCC1(C(=O)Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C12H13N3OS/c13-7-12(5-6-12)10(16)15-11-14-8-3-1-2-4-9(8)17-11/h1-4H,5-7,13H2,(H,14,15,16)
InChIKeyMBUZSLSHCSCLAH-UHFFFAOYSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide
CID 115443740
N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
1-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 115447324
2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 104677484
N-(1,3-benzothiazol-2-yl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentane-1-carboxamide
CID 17464140
N-(1,3-benzothiazol-2-yl)-1-[2-(cyclopropylamino)-2-oxoethyl]cyclopentane-1-carboxamide
CID 9193479
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride
CID 120918147
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
N-(1,3-benzothiazol-2-yl)-2-(1-hydroxycyclohexyl)acetamide
CID 111536402

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (CID 115452221) is 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is NCC1(C(=O)Nc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is MBUZSLSHCSCLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-7-12(5-6-12)10(16)15-11-14-8-3-1-2-4-9(8)17-11/h1-4H,5-7,13H2,(H,14,15,16).
What are the key properties of 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 247.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 115452221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).