1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C22H21ClN6OS — CID 135148922

IUPAC1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3nc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C22H21ClN6OS/c1-4-18(30)28-7-8-29(13(3)11-28)22-14-9-16(23)20(25-21(14)27-31-22)19-12(2)5-6-17-15(19)10-24-26-17/h4-6,9-10,13H,1,7-8,11H2,2-3H3,(H,24,26)/t13-/m0/s1
InChIKeyLZSVDZJYIKJHBE-ZDUSSCGKSA-N
MW452.97 g/mol
LogP4.42
Rot. Bonds3

About 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 135148922) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID135148922
Molecular FormulaC22H21ClN6OS
Molecular Weight452.97 g/mol
Exact Mass452.12
IUPAC Name1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3nc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C22H21ClN6OS/c1-4-18(30)28-7-8-29(13(3)11-28)22-14-9-16(23)20(25-21(14)27-31-22)19-12(2)5-6-17-15(19)10-24-26-17/h4-6,9-10,13H,1,7-8,11H2,2-3H3,(H,24,26)/t13-/m0/s1
InChIKeyLZSVDZJYIKJHBE-ZDUSSCGKSA-N
XLogP4.42
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one
CID 146440008
1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 135165526
1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 163934139
1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175740466
1-[(3R)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 145168615
7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione
CID 163378445
1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 138489669
1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134471677
7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione
CID 163378453
1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 135274881
1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167613274
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 135148922) is 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2snc3nc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is LZSVDZJYIKJHBE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c1-4-18(30)28-7-8-29(13(3)11-28)22-14-9-16(23)20(25-21(14)27-31-22)19-12(2)5-6-17-15(19)10-24-26-17/h4-6,9-10,13H,1,7-8,11H2,2-3H3,(H,24,26)/t13-/m0/s1.
What are the key properties of 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 452.97 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135148922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).