N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide

C30H36N4O2S — CID 157049565

IUPACN-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide
SMILESCc1ccc(C2=CN=C([C@@H]3CSC(CCC(=O)NC4CC4)N3C(=O)C(c3ccccc3)N(C)C)C2)cc1
InChIInChI=1S/C30H36N4O2S/c1-20-9-11-21(12-10-20)23-17-25(31-18-23)26-19-37-28(16-15-27(35)32-24-13-14-24)34(26)30(36)29(33(2)3)22-7-5-4-6-8-22/h4-12,18,24,26,28-29H,13-17,19H2,1-3H3,(H,32,35)/t26-,28?,29?/m0/s1
InChIKeyUYRGPBHDIBNERM-AJEDYCGISA-N
MW516.71 g/mol
LogP4.81
Rot. Bonds9

About N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide

N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide (PubChem CID 157049565) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide
PubChem CID157049565
Molecular FormulaC30H36N4O2S
Molecular Weight516.71 g/mol
Exact Mass516.26
IUPAC NameN-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide
SMILESCc1ccc(C2=CN=C([C@@H]3CSC(CCC(=O)NC4CC4)N3C(=O)C(c3ccccc3)N(C)C)C2)cc1
InChIInChI=1S/C30H36N4O2S/c1-20-9-11-21(12-10-20)23-17-25(31-18-23)26-19-37-28(16-15-27(35)32-24-13-14-24)34(26)30(36)29(33(2)3)22-7-5-4-6-8-22/h4-12,18,24,26,28-29H,13-17,19H2,1-3H3,(H,32,35)/t26-,28?,29?/m0/s1
InChIKeyUYRGPBHDIBNERM-AJEDYCGISA-N
XLogP4.81
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide
CID 58432479
(2R)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)-2-phenylacetamide
CID 9053195
N-cyclopropyl-3-[[2-(4-methylanilino)-2-oxoethyl]amino]propanamide
CID 79394044
(2R)-2-(dimethylamino)-1-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-phenylethanone
CID 89477379
ethyl 4-[[2-(dimethylamino)-2-phenylacetyl]amino]piperidine-1-carboxylate
CID 47840553
N-cyclopropyl-2-[methyl-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]amino]acetamide
CID 8910706
2-[acetyl(1-phenylethyl)amino]-N-cyclopropylacetamide
CID 113161940
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 9360237
(2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone
CID 58490454
2-(dimethylamino)-2-phenyl-N-piperidin-4-ylacetamide;dihydrochloride
CID 119387962
N-cyclopropyl-4-(1-phenylpropylamino)butanamide
CID 79394506
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 9053196

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide (CID 157049565) is N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide is Cc1ccc(C2=CN=C([C@@H]3CSC(CCC(=O)NC4CC4)N3C(=O)C(c3ccccc3)N(C)C)C2)cc1.
What is the InChIKey of N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide?
The InChIKey is UYRGPBHDIBNERM-AJEDYCGISA-N. The full InChI is InChI=1S/C30H36N4O2S/c1-20-9-11-21(12-10-20)23-17-25(31-18-23)26-19-37-28(16-15-27(35)32-24-13-14-24)34(26)30(36)29(33(2)3)22-7-5-4-6-8-22/h4-12,18,24,26,28-29H,13-17,19H2,1-3H3,(H,32,35)/t26-,28?,29?/m0/s1.
What are the key properties of N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide?
N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide has a molecular weight of 516.71 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]propanamide is sourced from PubChem (CID 157049565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).