6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide

C16H15N5OS — CID 138019769

IUPAC6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N(Cc2nc3ccccc3s2)C2CC2)ncn1
InChIInChI=1S/C16H15N5OS/c17-16(22)12-7-14(19-9-18-12)21(10-5-6-10)8-15-20-11-3-1-2-4-13(11)23-15/h1-4,7,9-10H,5-6,8H2,(H2,17,22)
InChIKeyGABREBNQYVCZJG-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.35
Rot. Bonds5

About 6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide

6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide (PubChem CID 138019769) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide
PubChem CID138019769
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N(Cc2nc3ccccc3s2)C2CC2)ncn1
InChIInChI=1S/C16H15N5OS/c17-16(22)12-7-14(19-9-18-12)21(10-5-6-10)8-15-20-11-3-1-2-4-13(11)23-15/h1-4,7,9-10H,5-6,8H2,(H2,17,22)
InChIKeyGABREBNQYVCZJG-UHFFFAOYSA-N
XLogP2.35
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
CID 164665828
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
1,3-benzothiazol-2-ylmethyl(cyclopropylmethyl)carbamic acid
CID 89478773
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
1,3-benzothiazol-2-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889184
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 64824365
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8802357
N-(1,3-benzothiazol-2-ylmethyl)-N-methyladamantane-2-carboxamide
CID 46532413
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclohexane-1-carboxamide
CID 63042696
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746

Frequently Asked Questions

What is the IUPAC name of 6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide (CID 138019769) is 6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide is NC(=O)c1cc(N(Cc2nc3ccccc3s2)C2CC2)ncn1.
What is the InChIKey of 6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide?
The InChIKey is GABREBNQYVCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c17-16(22)12-7-14(19-9-18-12)21(10-5-6-10)8-15-20-11-3-1-2-4-13(11)23-15/h1-4,7,9-10H,5-6,8H2,(H2,17,22).
What are the key properties of 6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide?
6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide has a molecular weight of 325.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 138019769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).