bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate

C58H72N6O7S2 — CID 88516274

IUPACbis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate
SMILESCC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@H](NC(=O)c2ccsc2)[C@@H](O)C1.CC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@H](NC(=O)c2ccsc2)[C@@H](O)C1.O
InChIInChI=1S/2C29H35N3O3S.H2O/c2*1-21(32-16-14-25(26(33)19-32)30-27(34)22-15-17-36-20-22)18-29(28(35)31(2)3,23-10-6-4-7-11-23)24-12-8-5-9-13-24;/h2*4-13,15,17,20-21,25-26,33H,14,16,18-19H2,1-3H3,(H,30,34);1H2/t2*21?,25-,26-;/m00./s1
InChIKeySEKQNJLWLIHIAI-MHSMIIRGSA-N
MW1029.38 g/mol
LogP6.71
Rot. Bonds16

About bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate

bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate (PubChem CID 88516274) has the molecular formula C58H72N6O7S2 and a molecular weight of 1029.38 g/mol. Its IUPAC name is bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate.

Molecular Properties

Compound Namebis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate
PubChem CID88516274
Molecular FormulaC58H72N6O7S2
Molecular Weight1029.38 g/mol
Exact Mass1028.49
IUPAC Namebis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate
SMILESCC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@H](NC(=O)c2ccsc2)[C@@H](O)C1.CC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@H](NC(=O)c2ccsc2)[C@@H](O)C1.O
InChIInChI=1S/2C29H35N3O3S.H2O/c2*1-21(32-16-14-25(26(33)19-32)30-27(34)22-15-17-36-20-22)18-29(28(35)31(2)3,23-10-6-4-7-11-23)24-12-8-5-9-13-24;/h2*4-13,15,17,20-21,25-26,33H,14,16,18-19H2,1-3H3,(H,30,34);1H2/t2*21?,25-,26-;/m00./s1
InChIKeySEKQNJLWLIHIAI-MHSMIIRGSA-N
XLogP6.71
TPSA177.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.38
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 18643567
2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate
CID 139684801
4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate
CID 86744576
N-[1-[1-(N-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 47708434
N-[(3S,4R)-4-(thiophene-3-carbonylamino)oxolan-3-yl]thiophene-3-carboxamide
CID 138021648
tert-butyl N-[(3R,4R)-3-hydroxy-1-(2-methyl-1-phenylpropyl)piperidin-4-yl]carbamate
CID 67306918
N-(2-methyl-2-phenylpropyl)thiophene-3-carboxamide
CID 39700914
N-[3-[(1-methyl-2-phenylpyrrolidin-3-yl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 71907631
N-[3-cyano-2-deuterio-4,5-dimethyl-1-(1-phenylethyl)-3H-pyrrol-2-yl]thiophene-3-carboxamide
CID 141199314
N-[(3R,4R)-3-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 70765365
N-(4-phenylbutan-2-yl)thiophene-3-carboxamide
CID 78803823
N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]thiophene-3-carboxamide
CID 24871869

Frequently Asked Questions

What is the IUPAC name of bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate?
The IUPAC name of bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate (CID 88516274) is bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate.
What is the SMILES notation for bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate?
The canonical SMILES for bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate is CC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@H](NC(=O)c2ccsc2)[C@@H](O)C1.CC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@H](NC(=O)c2ccsc2)[C@@H](O)C1.O.
What is the InChIKey of bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate?
The InChIKey is SEKQNJLWLIHIAI-MHSMIIRGSA-N. The full InChI is InChI=1S/2C29H35N3O3S.H2O/c2*1-21(32-16-14-25(26(33)19-32)30-27(34)22-15-17-36-20-22)18-29(28(35)31(2)3,23-10-6-4-7-11-23)24-12-8-5-9-13-24;/h2*4-13,15,17,20-21,25-26,33H,14,16,18-19H2,1-3H3,(H,30,34);1H2/t2*21?,25-,26-;/m00./s1.
What are the key properties of bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate?
bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate has a molecular weight of 1029.38 g/mol, XLogP of 6.71, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate is sourced from PubChem (CID 88516274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).