2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide

C21H29N3O2S — CID 51338645

IUPAC2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide
SMILESCc1nc(-c2ccc(CCNC(=O)CCCNC(=O)C(C)(C)C)cc2)cs1
InChIInChI=1S/C21H29N3O2S/c1-15-24-18(14-27-15)17-9-7-16(8-10-17)11-13-22-19(25)6-5-12-23-20(26)21(2,3)4/h7-10,14H,5-6,11-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyMNYJMHLSBXTDMN-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.72
Rot. Bonds8

About 2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide

2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide (PubChem CID 51338645) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide
PubChem CID51338645
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide
SMILESCc1nc(-c2ccc(CCNC(=O)CCCNC(=O)C(C)(C)C)cc2)cs1
InChIInChI=1S/C21H29N3O2S/c1-15-24-18(14-27-15)17-9-7-16(8-10-17)11-13-22-19(25)6-5-12-23-20(26)21(2,3)4/h7-10,14H,5-6,11-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyMNYJMHLSBXTDMN-UHFFFAOYSA-N
XLogP3.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-4-oxobutyl]propanamide
CID 32757711
4-amino-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride
CID 119837231
3-amino-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 119308376
3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 108749621
3-cyclohexyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 16568181
3-[butyl(methyl)amino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 108725486
2-methylsulfanyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 47121427
4-(4-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide
CID 108749716
3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide
CID 51248570
2-(2-methoxyethoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 108725440
(2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride
CID 119837217
3-[3-(furan-2-yl)prop-2-enoylamino]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 55615934

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide (CID 51338645) is 2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide is Cc1nc(-c2ccc(CCNC(=O)CCCNC(=O)C(C)(C)C)cc2)cs1.
What is the InChIKey of 2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide?
The InChIKey is MNYJMHLSBXTDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-15-24-18(14-27-15)17-9-7-16(8-10-17)11-13-22-19(25)6-5-12-23-20(26)21(2,3)4/h7-10,14H,5-6,11-13H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of 2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide?
2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide has a molecular weight of 387.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide is sourced from PubChem (CID 51338645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).