(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide

C18H20ClN7OS — CID 122443936

IUPAC(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C18H20ClN7OS/c1-10-3-4-13(12(19)7-10)22-18(27)25-5-6-26(11(2)8-25)15-14-16(28-9-21-14)24-17(20)23-15/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,22,27)(H2,20,23,24)/t11-/m0/s1
InChIKeyCNHMAILFRZWRDB-NSHDSACASA-N
MW417.93 g/mol
LogP3.37
Rot. Bonds2

About (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide

(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide (PubChem CID 122443936) has the molecular formula C18H20ClN7OS and a molecular weight of 417.93 g/mol. Its IUPAC name is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide
PubChem CID122443936
Molecular FormulaC18H20ClN7OS
Molecular Weight417.93 g/mol
Exact Mass417.11
IUPAC Name(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C18H20ClN7OS/c1-10-3-4-13(12(19)7-10)22-18(27)25-5-6-26(11(2)8-25)15-14-16(28-9-21-14)24-17(20)23-15/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,22,27)(H2,20,23,24)/t11-/m0/s1
InChIKeyCNHMAILFRZWRDB-NSHDSACASA-N
XLogP3.37
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71573359
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 122444077
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide
CID 122444040
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 122443840
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 122443880
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate
CID 122444063
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxypyrimidin-5-yl)-3-methylpiperazine-1-carboxamide
CID 122443980
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-pyridin-2-ylpiperazine-1-carboxamide
CID 122444042
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-ethylphenyl)-3-methylpiperazine-1-carboxamide
CID 122443897
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78116677
[(3R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444202
[4-[[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]phenyl] benzoate
CID 122443947

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide (CID 122443936) is (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is CNHMAILFRZWRDB-NSHDSACASA-N. The full InChI is InChI=1S/C18H20ClN7OS/c1-10-3-4-13(12(19)7-10)22-18(27)25-5-6-26(11(2)8-25)15-14-16(28-9-21-14)24-17(20)23-15/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,22,27)(H2,20,23,24)/t11-/m0/s1.
What are the key properties of (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide?
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 417.93 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 122443936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).