4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

C16H20N4OS2 — CID 118432633

IUPAC4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
SMILESCc1nnc(NC(=O)c2cc([C@H]3C[C@@H]3NCC3CC3)c(C)s2)s1
InChIInChI=1S/C16H20N4OS2/c1-8-11(12-5-13(12)17-7-10-3-4-10)6-14(22-8)15(21)18-16-20-19-9(2)23-16/h6,10,12-13,17H,3-5,7H2,1-2H3,(H,18,20,21)/t12-,13+/m1/s1
InChIKeyLTGSMINAMWCXSG-OLZOCXBDSA-N
MW348.50 g/mol
LogP3.32
Rot. Bonds6

About 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide (PubChem CID 118432633) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
PubChem CID118432633
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
SMILESCc1nnc(NC(=O)c2cc([C@H]3C[C@@H]3NCC3CC3)c(C)s2)s1
InChIInChI=1S/C16H20N4OS2/c1-8-11(12-5-13(12)17-7-10-3-4-10)6-14(22-8)15(21)18-16-20-19-9(2)23-16/h6,10,12-13,17H,3-5,7H2,1-2H3,(H,18,20,21)/t12-,13+/m1/s1
InChIKeyLTGSMINAMWCXSG-OLZOCXBDSA-N
XLogP3.32
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide (CID 118432633) is 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide is Cc1nnc(NC(=O)c2cc([C@H]3C[C@@H]3NCC3CC3)c(C)s2)s1.
What is the InChIKey of 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is LTGSMINAMWCXSG-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-8-11(12-5-13(12)17-7-10-3-4-10)6-14(22-8)15(21)18-16-20-19-9(2)23-16/h6,10,12-13,17H,3-5,7H2,1-2H3,(H,18,20,21)/t12-,13+/m1/s1.
What are the key properties of 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 348.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 118432633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).