N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C22H21N5O2S3 — CID 3751573

IUPACN-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C)c(C(=O)N2CCC(c3nc(C(=O)Nc4nc5ccccc5s4)cs3)CC2)s1
InChIInChI=1S/C22H21N5O2S3/c1-12-18(31-13(2)23-12)21(29)27-9-7-14(8-10-27)20-24-16(11-30-20)19(28)26-22-25-15-5-3-4-6-17(15)32-22/h3-6,11,14H,7-10H2,1-2H3,(H,25,26,28)
InChIKeyMJBMTCUPZADJAK-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.10
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3751573) has the molecular formula C22H21N5O2S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3751573
Molecular FormulaC22H21N5O2S3
Molecular Weight483.64 g/mol
Exact Mass483.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C)c(C(=O)N2CCC(c3nc(C(=O)Nc4nc5ccccc5s4)cs3)CC2)s1
InChIInChI=1S/C22H21N5O2S3/c1-12-18(31-13(2)23-12)21(29)27-9-7-14(8-10-27)20-24-16(11-30-20)19(28)26-22-25-15-5-3-4-6-17(15)32-22/h3-6,11,14H,7-10H2,1-2H3,(H,25,26,28)
InChIKeyMJBMTCUPZADJAK-UHFFFAOYSA-N
XLogP5.10
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 4656708
N-(5-chloro-1,3-thiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23825748
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43952349
2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 23733281
N-(5-carbamoyl-1H-imidazol-4-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23770172
benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 4584766
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 3682249
2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 23823734
N-(4,5-dicyano-1H-imidazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3298570
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3816873
N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 3825262
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 3847560

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3751573) is N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1nc(C)c(C(=O)N2CCC(c3nc(C(=O)Nc4nc5ccccc5s4)cs3)CC2)s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MJBMTCUPZADJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S3/c1-12-18(31-13(2)23-12)21(29)27-9-7-14(8-10-27)20-24-16(11-30-20)19(28)26-22-25-15-5-3-4-6-17(15)32-22/h3-6,11,14H,7-10H2,1-2H3,(H,25,26,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3751573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).