N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

C20H22ClN5O3S — CID 95182055

IUPACN-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C)C4)sc3c2=O)cc1Cl
InChIInChI=1S/C20H22ClN5O3S/c1-12-4-3-7-25(9-12)20-24-18-17(30-20)19(28)26(11-22-18)10-16(27)23-13-5-6-15(29-2)14(21)8-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,23,27)/t12-/m0/s1
InChIKeyNWVATHGUURTBFJ-LBPRGKRZSA-N
MW447.95 g/mol
LogP3.39
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 95182055) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID95182055
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C)C4)sc3c2=O)cc1Cl
InChIInChI=1S/C20H22ClN5O3S/c1-12-4-3-7-25(9-12)20-24-18-17(30-20)19(28)26(11-22-18)10-16(27)23-13-5-6-15(29-2)14(21)8-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,23,27)/t12-/m0/s1
InChIKeyNWVATHGUURTBFJ-LBPRGKRZSA-N
XLogP3.39
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363497
2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51363496
N-(2,4-dimethoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363482
N-(2-methoxyphenyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182024
N-(4-fluorophenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363498
2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 95182085
2-[2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 95182084
N-(3-methylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182058
N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182105
N-(5-chloro-2-methoxyphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785080
N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182103
2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 50784945

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 95182055) is N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C)C4)sc3c2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is NWVATHGUURTBFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-12-4-3-7-25(9-12)20-24-18-17(30-20)19(28)26(11-22-18)10-16(27)23-13-5-6-15(29-2)14(21)8-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,23,27)/t12-/m0/s1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 447.95 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 95182055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).