N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine

C17H20N6S — CID 146145127

IUPACN-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine
SMILESc1cnc(N2CCCC(CNCc3cccc4nsnc34)C2)nc1
InChIInChI=1S/C17H20N6S/c1-5-14(16-15(6-1)21-24-22-16)11-18-10-13-4-2-9-23(12-13)17-19-7-3-8-20-17/h1,3,5-8,13,18H,2,4,9-12H2
InChIKeyPMMFHAODKUUZSR-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.49
Rot. Bonds5

About N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine

N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine (PubChem CID 146145127) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine
PubChem CID146145127
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC NameN-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine
SMILESc1cnc(N2CCCC(CNCc3cccc4nsnc34)C2)nc1
InChIInChI=1S/C17H20N6S/c1-5-14(16-15(6-1)21-24-22-16)11-18-10-13-4-2-9-23(12-13)17-19-7-3-8-20-17/h1,3,5-8,13,18H,2,4,9-12H2
InChIKeyPMMFHAODKUUZSR-UHFFFAOYSA-N
XLogP2.49
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(2,1,3-benzothiadiazol-4-ylmethylamino)-2-pyridinyl]piperidin-4-ol
CID 167834826
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
2-[3-(2-bromoethyl)piperidin-1-yl]pyrimidine
CID 80679402
N-[(5-bromoquinolin-8-yl)methyl]-1-(1-methylpiperidin-3-yl)methanamine
CID 115959253
1-cyclobutyl-N-(quinolin-8-ylmethyl)methanamine
CID 43298300
(3R)-N-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]thian-3-amine
CID 99853750
1,2-dimethyl-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]guanidine
CID 86814436
1,2-dimethyl-3-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]guanidine
CID 97160556
N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-pyrrole-3-carboxamide
CID 90652236
8-fluoro-N-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]quinoline-2-carboxamide
CID 97138878
N-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
CID 99928341
N-[4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]cyclohexyl]acetamide
CID 99715561

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine (CID 146145127) is N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine is c1cnc(N2CCCC(CNCc3cccc4nsnc34)C2)nc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine?
The InChIKey is PMMFHAODKUUZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-5-14(16-15(6-1)21-24-22-16)11-18-10-13-4-2-9-23(12-13)17-19-7-3-8-20-17/h1,3,5-8,13,18H,2,4,9-12H2.
What are the key properties of N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine?
N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine has a molecular weight of 340.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine is sourced from PubChem (CID 146145127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).