N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide

C19H23N7OS — CID 122326419

IUPACN-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1nc(NCCNC(=O)c2ccc3nsnc3c2)cc(N2CCCCC2)n1
InChIInChI=1S/C19H23N7OS/c1-13-22-17(12-18(23-13)26-9-3-2-4-10-26)20-7-8-21-19(27)14-5-6-15-16(11-14)25-28-24-15/h5-6,11-12H,2-4,7-10H2,1H3,(H,21,27)(H,20,22,23)
InChIKeyGIHBKIJKMBDNHJ-UHFFFAOYSA-N
MW397.51 g/mol
LogP2.62
Rot. Bonds6

About N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 122326419) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID122326419
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC NameN-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1nc(NCCNC(=O)c2ccc3nsnc3c2)cc(N2CCCCC2)n1
InChIInChI=1S/C19H23N7OS/c1-13-22-17(12-18(23-13)26-9-3-2-4-10-26)20-7-8-21-19(27)14-5-6-15-16(11-14)25-28-24-15/h5-6,11-12H,2-4,7-10H2,1H3,(H,21,27)(H,20,22,23)
InChIKeyGIHBKIJKMBDNHJ-UHFFFAOYSA-N
XLogP2.62
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methyl-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326507
3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326664
4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56698960
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 122326277
3-(dimethylamino)-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326481
2-iodo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326666
4-methyl-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 122326307
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 121074644
4-acetyl-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122294236
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]cyclohexanecarboxamide
CID 50947846
4-chloro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56700161
4-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699188

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 122326419) is N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide is Cc1nc(NCCNC(=O)c2ccc3nsnc3c2)cc(N2CCCCC2)n1.
What is the InChIKey of N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is GIHBKIJKMBDNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-13-22-17(12-18(23-13)26-9-3-2-4-10-26)20-7-8-21-19(27)14-5-6-15-16(11-14)25-28-24-15/h5-6,11-12H,2-4,7-10H2,1H3,(H,21,27)(H,20,22,23).
What are the key properties of N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 397.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 122326419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).