2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride

C17H19Cl3N4O2S — CID 70686799

IUPAC2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride
SMILESCl.NC(=O)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C17H18Cl2N4O2S.ClH/c18-12-4-3-9(6-13(12)19)14-7-11(16(26-14)23-17(20)25)15(24)22-10-2-1-5-21-8-10;/h3-4,6-7,10,21H,1-2,5,8H2,(H,22,24)(H3,20,23,25);1H/t10-;/m0./s1
InChIKeyCQWVSDWOXGHELC-PPHPATTJSA-N
MW449.79 g/mol
LogP4.12
Rot. Bonds4

About 2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride

2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride (PubChem CID 70686799) has the molecular formula C17H19Cl3N4O2S and a molecular weight of 449.79 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride
PubChem CID70686799
Molecular FormulaC17H19Cl3N4O2S
Molecular Weight449.79 g/mol
Exact Mass448.03
IUPAC Name2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride
SMILESCl.NC(=O)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C17H18Cl2N4O2S.ClH/c18-12-4-3-9(6-13(12)19)14-7-11(16(26-14)23-17(20)25)15(24)22-10-2-1-5-21-8-10;/h3-4,6-7,10,21H,1-2,5,8H2,(H,22,24)(H3,20,23,25);1H/t10-;/m0./s1
InChIKeyCQWVSDWOXGHELC-PPHPATTJSA-N
XLogP4.12
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.79
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride?
The IUPAC name of 2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride (CID 70686799) is 2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride is Cl.NC(=O)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)N[C@H]1CCCNC1.
What is the InChIKey of 2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride?
The InChIKey is CQWVSDWOXGHELC-PPHPATTJSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2S.ClH/c18-12-4-3-9(6-13(12)19)14-7-11(16(26-14)23-17(20)25)15(24)22-10-2-1-5-21-8-10;/h3-4,6-7,10,21H,1-2,5,8H2,(H,22,24)(H3,20,23,25);1H/t10-;/m0./s1.
What are the key properties of 2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride?
2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride has a molecular weight of 449.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-(3,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 70686799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).