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

C20H27N5O2S — CID 648193

IUPACN-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
SMILESCN(C)c1ccc(C(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)
InChIKeyQENMMKTVMQNPRT-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.86
Rot. Bonds6

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

N-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide (PubChem CID 648193) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
PubChem CID648193
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
SMILESCN(C)c1ccc(C(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)
InChIKeyQENMMKTVMQNPRT-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide (CID 648193) is N-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide is CN(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
The InChIKey is QENMMKTVMQNPRT-UHFFFAOYSA-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).
What are the key properties of N-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
N-[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-[2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide is sourced from PubChem (CID 648193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).