N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride

C20H30ClN3O2S — CID 119309691

IUPACN-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride
SMILESCc1ccc(C(=O)NC2CCN(C(=O)C3CC4CCCCC4N3)CC2)s1.Cl
InChIInChI=1S/C20H29N3O2S.ClH/c1-13-6-7-18(26-13)19(24)21-15-8-10-23(11-9-15)20(25)17-12-14-4-2-3-5-16(14)22-17;/h6-7,14-17,22H,2-5,8-12H2,1H3,(H,21,24);1H
InChIKeyKCOPWZCHWKLVNA-UHFFFAOYSA-N
MW412.00 g/mol
LogP3.12
Rot. Bonds3

About N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride

N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride (PubChem CID 119309691) has the molecular formula C20H30ClN3O2S and a molecular weight of 412.00 g/mol. Its IUPAC name is N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride
PubChem CID119309691
Molecular FormulaC20H30ClN3O2S
Molecular Weight412.00 g/mol
Exact Mass411.17
IUPAC NameN-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride
SMILESCc1ccc(C(=O)NC2CCN(C(=O)C3CC4CCCCC4N3)CC2)s1.Cl
InChIInChI=1S/C20H29N3O2S.ClH/c1-13-6-7-18(26-13)19(24)21-15-8-10-23(11-9-15)20(25)17-12-14-4-2-3-5-16(14)22-17;/h6-7,14-17,22H,2-5,8-12H2,1H3,(H,21,24);1H
InChIKeyKCOPWZCHWKLVNA-UHFFFAOYSA-N
XLogP3.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride (CID 119309691) is N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride is Cc1ccc(C(=O)NC2CCN(C(=O)C3CC4CCCCC4N3)CC2)s1.Cl.
What is the InChIKey of N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride?
The InChIKey is KCOPWZCHWKLVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S.ClH/c1-13-6-7-18(26-13)19(24)21-15-8-10-23(11-9-15)20(25)17-12-14-4-2-3-5-16(14)22-17;/h6-7,14-17,22H,2-5,8-12H2,1H3,(H,21,24);1H.
What are the key properties of N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride?
N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride has a molecular weight of 412.00 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-4-yl]-5-methylthiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 119309691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).