N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride

C16H22Cl2N4OS — CID 140877518

IUPACN-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc(NC(=O)c2cccs2)c(C2CC2NC2CCC2)n1
InChIInChI=1S/C16H20N4OS.2ClH/c1-20-9-13(18-16(21)14-6-3-7-22-14)15(19-20)11-8-12(11)17-10-4-2-5-10;;/h3,6-7,9-12,17H,2,4-5,8H2,1H3,(H,18,21);2*1H
InChIKeyYZGJPHZXLFMQCM-UHFFFAOYSA-N
MW389.35 g/mol
LogP3.58
Rot. Bonds5

About N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride

N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride (PubChem CID 140877518) has the molecular formula C16H22Cl2N4OS and a molecular weight of 389.35 g/mol. Its IUPAC name is N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride
PubChem CID140877518
Molecular FormulaC16H22Cl2N4OS
Molecular Weight389.35 g/mol
Exact Mass388.09
IUPAC NameN-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc(NC(=O)c2cccs2)c(C2CC2NC2CCC2)n1
InChIInChI=1S/C16H20N4OS.2ClH/c1-20-9-13(18-16(21)14-6-3-7-22-14)15(19-20)11-8-12(11)17-10-4-2-5-10;;/h3,6-7,9-12,17H,2,4-5,8H2,1H3,(H,18,21);2*1H
InChIKeyYZGJPHZXLFMQCM-UHFFFAOYSA-N
XLogP3.58
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride (CID 140877518) is N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride is Cl.Cl.Cn1cc(NC(=O)c2cccs2)c(C2CC2NC2CCC2)n1.
What is the InChIKey of N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride?
The InChIKey is YZGJPHZXLFMQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.2ClH/c1-20-9-13(18-16(21)14-6-3-7-22-14)15(19-20)11-8-12(11)17-10-4-2-5-10;;/h3,6-7,9-12,17H,2,4-5,8H2,1H3,(H,18,21);2*1H.
What are the key properties of N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride?
N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride has a molecular weight of 389.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclobutylamino)cyclopropyl]-1-methylpyrazol-4-yl]thiophene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 140877518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).