N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide

C20H27N5O2S — CID 7098268

IUPACN-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
SMILESCN(C)c1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1
InChIInChI=1S/C20H27N5O2S/c1-20(2,3)21-18(26)17(13-6-8-14(9-7-13)24(4)5)25(15-10-11-15)19(27)16-12-28-23-22-16/h6-9,12,15,17H,10-11H2,1-5H3,(H,21,26)/t17-/m0/s1
InChIKeyQENMMKTVMQNPRT-KRWDZBQOSA-N
MW401.54 g/mol
LogP2.86
Rot. Bonds6

About N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide

N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide (PubChem CID 7098268) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
PubChem CID7098268
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
SMILESCN(C)c1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1
InChIInChI=1S/C20H27N5O2S/c1-20(2,3)21-18(26)17(13-6-8-14(9-7-13)24(4)5)25(15-10-11-15)19(27)16-12-28-23-22-16/h6-9,12,15,17H,10-11H2,1-5H3,(H,21,26)/t17-/m0/s1
InChIKeyQENMMKTVMQNPRT-KRWDZBQOSA-N
XLogP2.86
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7404533
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7404559
N-cyclopropyl-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]thiadiazole-4-carboxamide
CID 3222383
N-[(1R)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-cyclopentylthiadiazole-4-carboxamide
CID 7435095
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-cyclopentylthiadiazole-4-carboxamide
CID 3222430
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3219226
N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 1467718
N-cyclopropyl-N-[(1S)-2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide
CID 7412199
N-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 3219469
N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
CID 3222439
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404334
N-cyclopropyl-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]thiadiazole-4-carboxamide
CID 5014191

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide (CID 7098268) is N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide is CN(C)c1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1.
What is the InChIKey of N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
The InChIKey is QENMMKTVMQNPRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-20(2,3)21-18(26)17(13-6-8-14(9-7-13)24(4)5)25(15-10-11-15)19(27)16-12-28-23-22-16/h6-9,12,15,17H,10-11H2,1-5H3,(H,21,26)/t17-/m0/s1.
What are the key properties of N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide is sourced from PubChem (CID 7098268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).