N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide

C24H19ClN8O2S — CID 123158797

IUPACN-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C24H19ClN8O2S/c1-12-18(21(34)30-24-28-15-8-4-6-10-17(15)36-24)20(19-13(25)11-33(2)32-19)29-22(26-12)31-23-27-14-7-3-5-9-16(14)35-23/h3-11,18,20H,1-2H3,(H,27,29,31)(H,28,30,34)
InChIKeyNVUDQFYPJFYZOH-UHFFFAOYSA-N
MW518.99 g/mol
LogP5.06
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide

N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 123158797) has the molecular formula C24H19ClN8O2S and a molecular weight of 518.99 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide
PubChem CID123158797
Molecular FormulaC24H19ClN8O2S
Molecular Weight518.99 g/mol
Exact Mass518.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C24H19ClN8O2S/c1-12-18(21(34)30-24-28-15-8-4-6-10-17(15)36-24)20(19-13(25)11-33(2)32-19)29-22(26-12)31-23-27-14-7-3-5-9-16(14)35-23/h3-11,18,20H,1-2H3,(H,27,29,31)(H,28,30,34)
InChIKeyNVUDQFYPJFYZOH-UHFFFAOYSA-N
XLogP5.06
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.99
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926065
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 46926068
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 46926078
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 46926079
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 46926080
N-[1-[2-(1,3-benzoxazol-2-ylamino)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 126842430
N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926066
[N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate
CID 140958063
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3-thiazol-5-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide
CID 156898657
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 156898927
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 71660777
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926071

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide (CID 123158797) is N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide is CC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
The InChIKey is NVUDQFYPJFYZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN8O2S/c1-12-18(21(34)30-24-28-15-8-4-6-10-17(15)36-24)20(19-13(25)11-33(2)32-19)29-22(26-12)31-23-27-14-7-3-5-9-16(14)35-23/h3-11,18,20H,1-2H3,(H,27,29,31)(H,28,30,34).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 518.99 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 123158797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).