(4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one

C19H27N5OS — CID 128971848

IUPAC(4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](CNCc3cnc(C4CCC4)s3)CC(=O)N2C)cnn1C
InChIInChI=1S/C19H27N5OS/c1-12-16(11-22-24(12)3)18-14(7-17(25)23(18)2)8-20-9-15-10-21-19(26-15)13-5-4-6-13/h10-11,13-14,18,20H,4-9H2,1-3H3/t14-,18+/m0/s1
InChIKeyWTTQEKZQLIQGNJ-KBXCAEBGSA-N
MW373.53 g/mol
LogP2.76
Rot. Bonds6

About (4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one

(4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one (PubChem CID 128971848) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is (4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
PubChem CID128971848
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name(4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](CNCc3cnc(C4CCC4)s3)CC(=O)N2C)cnn1C
InChIInChI=1S/C19H27N5OS/c1-12-16(11-22-24(12)3)18-14(7-17(25)23(18)2)8-20-9-15-10-21-19(26-15)13-5-4-6-13/h10-11,13-14,18,20H,4-9H2,1-3H3/t14-,18+/m0/s1
InChIKeyWTTQEKZQLIQGNJ-KBXCAEBGSA-N
XLogP2.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one (CID 128971848) is (4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one is Cc1c([C@H]2[C@H](CNCc3cnc(C4CCC4)s3)CC(=O)N2C)cnn1C.
What is the InChIKey of (4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
The InChIKey is WTTQEKZQLIQGNJ-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-12-16(11-22-24(12)3)18-14(7-17(25)23(18)2)8-20-9-15-10-21-19(26-15)13-5-4-6-13/h10-11,13-14,18,20H,4-9H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of (4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one?
(4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one has a molecular weight of 373.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 128971848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).