N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C25H24N4O3S2 — CID 135537965

IUPACN-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(-c2sc(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(=O)[nH]3)nc2C)cc1
InChIInChI=1S/C25H24N4O3S2/c1-16-13-21(30)28-24(26-16)33-15-22(31)29(14-18-7-5-4-6-8-18)25-27-17(2)23(34-25)19-9-11-20(32-3)12-10-19/h4-13H,14-15H2,1-3H3,(H,26,28,30)
InChIKeyPSRCEIVHVFFZGG-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.84
Rot. Bonds8

About N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135537965) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135537965
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(-c2sc(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(=O)[nH]3)nc2C)cc1
InChIInChI=1S/C25H24N4O3S2/c1-16-13-21(30)28-24(26-16)33-15-22(31)29(14-18-7-5-4-6-8-18)25-27-17(2)23(34-25)19-9-11-20(32-3)12-10-19/h4-13H,14-15H2,1-3H3,(H,26,28,30)
InChIKeyPSRCEIVHVFFZGG-UHFFFAOYSA-N
XLogP4.84
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320942
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320960
2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 2420287
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 41116127
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41110331
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805
N-benzyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-2-morpholin-4-ium-4-ylacetamide
CID 7315724
N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41139546
N-benzyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325664
2-phenoxyethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135439276
ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55668327

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135537965) is N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is COc1ccc(-c2sc(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(=O)[nH]3)nc2C)cc1.
What is the InChIKey of N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PSRCEIVHVFFZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-16-13-21(30)28-24(26-16)33-15-22(31)29(14-18-7-5-4-6-8-18)25-27-17(2)23(34-25)19-9-11-20(32-3)12-10-19/h4-13H,14-15H2,1-3H3,(H,26,28,30).
What are the key properties of N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 492.63 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135537965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).