trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide

C31H31ClN4OS — CID 142111615

IUPACtrans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
SMILESCn1ccnc1CN(C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)C(NSc1ccccc1)CCC2
InChIInChI=1S/C31H31ClN4OS/c1-35-17-16-33-30(35)20-36(31(37)28-19-26(28)22-10-13-23(32)14-11-22)24-15-12-21-6-5-9-29(27(21)18-24)34-38-25-7-3-2-4-8-25/h2-4,7-8,10-18,26,28-29,34H,5-6,9,19-20H2,1H3/t26-,28+,29?/m1/s1
InChIKeyOPCFBPJUDDFDDY-XVQBCLTESA-N
MW543.14 g/mol
LogP7.08
Rot. Bonds8

About trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide (PubChem CID 142111615) has the molecular formula C31H31ClN4OS and a molecular weight of 543.14 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
PubChem CID142111615
Molecular FormulaC31H31ClN4OS
Molecular Weight543.14 g/mol
Exact Mass542.19
IUPAC Nametrans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
SMILESCn1ccnc1CN(C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)C(NSc1ccccc1)CCC2
InChIInChI=1S/C31H31ClN4OS/c1-35-17-16-33-30(35)20-36(31(37)28-19-26(28)22-10-13-23(32)14-11-22)24-15-12-21-6-5-9-29(27(21)18-24)34-38-25-7-3-2-4-8-25/h2-4,7-8,10-18,26,28-29,34H,5-6,9,19-20H2,1H3/t26-,28+,29?/m1/s1
InChIKeyOPCFBPJUDDFDDY-XVQBCLTESA-N
XLogP7.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.14
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide (CID 142111615) is trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide is Cn1ccnc1CN(C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)C(NSc1ccccc1)CCC2.
What is the InChIKey of trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide?
The InChIKey is OPCFBPJUDDFDDY-XVQBCLTESA-N. The full InChI is InChI=1S/C31H31ClN4OS/c1-35-17-16-33-30(35)20-36(31(37)28-19-26(28)22-10-13-23(32)14-11-22)24-15-12-21-6-5-9-29(27(21)18-24)34-38-25-7-3-2-4-8-25/h2-4,7-8,10-18,26,28-29,34H,5-6,9,19-20H2,1H3/t26-,28+,29?/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide has a molecular weight of 543.14 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[8-(phenylsulfanylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142111615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).