[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone

C22H27N5OS — CID 168858604

IUPAC[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
SMILESCC(C)N(C)C1CCN(C(=O)c2csc(-c3cnn(-c4ccccc4)c3)n2)CC1
InChIInChI=1S/C22H27N5OS/c1-16(2)25(3)18-9-11-26(12-10-18)22(28)20-15-29-21(24-20)17-13-23-27(14-17)19-7-5-4-6-8-19/h4-8,13-16,18H,9-12H2,1-3H3
InChIKeyKQZUITPCTAXFJE-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.94
Rot. Bonds5

About [4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone

[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone (PubChem CID 168858604) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is [4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
PubChem CID168858604
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
SMILESCC(C)N(C)C1CCN(C(=O)c2csc(-c3cnn(-c4ccccc4)c3)n2)CC1
InChIInChI=1S/C22H27N5OS/c1-16(2)25(3)18-9-11-26(12-10-18)22(28)20-15-29-21(24-20)17-13-23-27(14-17)19-7-5-4-6-8-19/h4-8,13-16,18H,9-12H2,1-3H3
InChIKeyKQZUITPCTAXFJE-UHFFFAOYSA-N
XLogP3.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 168858565
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 119486756
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 119541911
N-methyl-N-(oxan-4-yl)-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 168858509
(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 125149679
N-cyclopentyl-N-ethyl-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 168858531
2-(1-phenylpyrazol-4-yl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 176630308
6-methyl-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122113740
4-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119215956
(4-benzylpiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 55787641
[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286859
N-(1-amino-4-methylpentan-2-yl)-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 119588329

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone (CID 168858604) is [4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone is CC(C)N(C)C1CCN(C(=O)c2csc(-c3cnn(-c4ccccc4)c3)n2)CC1.
What is the InChIKey of [4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone?
The InChIKey is KQZUITPCTAXFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-16(2)25(3)18-9-11-26(12-10-18)22(28)20-15-29-21(24-20)17-13-23-27(14-17)19-7-5-4-6-8-19/h4-8,13-16,18H,9-12H2,1-3H3.
What are the key properties of [4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone?
[4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone has a molecular weight of 409.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(propan-2-yl)amino]piperidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 168858604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).