2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide

C20H27N3OS — CID 56556375

IUPAC2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)s1
InChIInChI=1S/C20H27N3OS/c1-4-5-6-18-21-15(3)19(25-18)20(24)22-16-7-9-17(10-8-16)23-12-11-14(2)13-23/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,24)
InChIKeyKEDLRZAPJKYMTM-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.89
Rot. Bonds6

About 2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide

2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 56556375) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID56556375
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)s1
InChIInChI=1S/C20H27N3OS/c1-4-5-6-18-21-15(3)19(25-18)20(24)22-16-7-9-17(10-8-16)23-12-11-14(2)13-23/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,24)
InChIKeyKEDLRZAPJKYMTM-UHFFFAOYSA-N
XLogP4.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387166
2-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55686055
2-butyl-N-[4-(methanesulfonamido)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47031545
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 56556195
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
2-(methoxymethyl)-4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 110374899
2-benzyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46430563
2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55688150
2-butyl-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60547724
methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 56557573
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329
4-methyl-N-(4-propan-2-ylphenyl)-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386521

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide (CID 56556375) is 2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide is CCCCc1nc(C)c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)s1.
What is the InChIKey of 2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is KEDLRZAPJKYMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-4-5-6-18-21-15(3)19(25-18)20(24)22-16-7-9-17(10-8-16)23-12-11-14(2)13-23/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,24).
What are the key properties of 2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide?
2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 357.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56556375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).