4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide

C16H20N4OS — CID 118433017

IUPAC4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCn1cc(NC(=O)c2cc([C@H]3C[C@@H]3NCC3CC3)cs2)cn1
InChIInChI=1S/C16H20N4OS/c1-20-8-12(7-18-20)19-16(21)15-4-11(9-22-15)13-5-14(13)17-6-10-2-3-10/h4,7-10,13-14,17H,2-3,5-6H2,1H3,(H,19,21)/t13-,14+/m1/s1
InChIKeySGZDFPQWPCVMGU-KGLIPLIRSA-N
MW316.43 g/mol
LogP2.59
Rot. Bonds6

About 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide

4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 118433017) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
PubChem CID118433017
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCn1cc(NC(=O)c2cc([C@H]3C[C@@H]3NCC3CC3)cs2)cn1
InChIInChI=1S/C16H20N4OS/c1-20-8-12(7-18-20)19-16(21)15-4-11(9-22-15)13-5-14(13)17-6-10-2-3-10/h4,7-10,13-14,17H,2-3,5-6H2,1H3,(H,19,21)/t13-,14+/m1/s1
InChIKeySGZDFPQWPCVMGU-KGLIPLIRSA-N
XLogP2.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide (CID 118433017) is 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide is Cn1cc(NC(=O)c2cc([C@H]3C[C@@H]3NCC3CC3)cs2)cn1.
What is the InChIKey of 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is SGZDFPQWPCVMGU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-20-8-12(7-18-20)19-16(21)15-4-11(9-22-15)13-5-14(13)17-6-10-2-3-10/h4,7-10,13-14,17H,2-3,5-6H2,1H3,(H,19,21)/t13-,14+/m1/s1.
What are the key properties of 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide?
4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 118433017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).