N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide

C21H28N4O2S — CID 3364867

IUPACN-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCc1nc(NC(=O)CN(CCCN(C)C)C(=O)C=Cc2ccccc2)sc1C
InChIInChI=1S/C21H28N4O2S/c1-16-17(2)28-21(22-16)23-19(26)15-25(14-8-13-24(3)4)20(27)12-11-18-9-6-5-7-10-18/h5-7,9-12H,8,13-15H2,1-4H3,(H,22,23,26)
InChIKeyPNJMNUQIGBDKNR-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.19
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide

N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 3364867) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID3364867
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCc1nc(NC(=O)CN(CCCN(C)C)C(=O)C=Cc2ccccc2)sc1C
InChIInChI=1S/C21H28N4O2S/c1-16-17(2)28-21(22-16)23-19(26)15-25(14-8-13-24(3)4)20(27)12-11-18-9-6-5-7-10-18/h5-7,9-12H,8,13-15H2,1-4H3,(H,22,23,26)
InChIKeyPNJMNUQIGBDKNR-UHFFFAOYSA-N
XLogP3.19
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Amino-2-oxopyridin-1(2H)-yl)-N-benzyl-4-methylthiazole-5-carboxamide
CID 24985270
N-benzyl-2-(3-benzyl-2-oxoimidazolidin-1-yl)-4-methylthiazole-5-carboxamide
CID 25094597
N-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 44406439
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
CID 44435492
2-(cinnamoylamino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 844473
2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)sulfanyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)acetamide
CID 2430915
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-2-(morpholin-4-yl)acetamide
CID 3000061
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(methylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435460
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(ethylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]pentanamide
CID 44435463
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]pentanamide
CID 44435476
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylethyl)urea
CID 164622190
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea
CID 164624107

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 3364867) is N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide is Cc1nc(NC(=O)CN(CCCN(C)C)C(=O)C=Cc2ccccc2)sc1C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is PNJMNUQIGBDKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-16-17(2)28-21(22-16)23-19(26)15-25(14-8-13-24(3)4)20(27)12-11-18-9-6-5-7-10-18/h5-7,9-12H,8,13-15H2,1-4H3,(H,22,23,26).
What are the key properties of N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide?
N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 400.55 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 3364867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).