1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

C25H26BrN5O2S2 — CID 87656872

IUPAC1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
SMILESC/C(=N/NC(=S)N1CCC(C(=O)NCc2ccncc2)CC1)c1csc(-c2ccc(Br)cc2)c1O
InChIInChI=1S/C25H26BrN5O2S2/c1-16(21-15-35-23(22(21)32)18-2-4-20(26)5-3-18)29-30-25(34)31-12-8-19(9-13-31)24(33)28-14-17-6-10-27-11-7-17/h2-7,10-11,15,19,32H,8-9,12-14H2,1H3,(H,28,33)(H,30,34)/b29-16-
InChIKeyJSYMVXWJWRCWSX-MWLSYYOVSA-N
MW572.55 g/mol
LogP4.91
Rot. Bonds6

About 1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide (PubChem CID 87656872) has the molecular formula C25H26BrN5O2S2 and a molecular weight of 572.55 g/mol. Its IUPAC name is 1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
PubChem CID87656872
Molecular FormulaC25H26BrN5O2S2
Molecular Weight572.55 g/mol
Exact Mass571.07
IUPAC Name1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
SMILESC/C(=N/NC(=S)N1CCC(C(=O)NCc2ccncc2)CC1)c1csc(-c2ccc(Br)cc2)c1O
InChIInChI=1S/C25H26BrN5O2S2/c1-16(21-15-35-23(22(21)32)18-2-4-20(26)5-3-18)29-30-25(34)31-12-8-19(9-13-31)24(33)28-14-17-6-10-27-11-7-17/h2-7,10-11,15,19,32H,8-9,12-14H2,1H3,(H,28,33)(H,30,34)/b29-16-
InChIKeyJSYMVXWJWRCWSX-MWLSYYOVSA-N
XLogP4.91
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 73224891
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
1-(naphthalene-1-carbonyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 17465771
5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 42634489
(3S)-1-methyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96568235
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide
CID 76597814
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
4-N-[(2-methylphenyl)methyl]-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147996
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
1-acetyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]piperidine-4-carboxamide
CID 121195903
1-(1-aminocyclopropanecarbonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119759271
1-(4-ethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 113004556

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide (CID 87656872) is 1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide is C/C(=N/NC(=S)N1CCC(C(=O)NCc2ccncc2)CC1)c1csc(-c2ccc(Br)cc2)c1O.
What is the InChIKey of 1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The InChIKey is JSYMVXWJWRCWSX-MWLSYYOVSA-N. The full InChI is InChI=1S/C25H26BrN5O2S2/c1-16(21-15-35-23(22(21)32)18-2-4-20(26)5-3-18)29-30-25(34)31-12-8-19(9-13-31)24(33)28-14-17-6-10-27-11-7-17/h2-7,10-11,15,19,32H,8-9,12-14H2,1H3,(H,28,33)(H,30,34)/b29-16-.
What are the key properties of 1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide has a molecular weight of 572.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 87656872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).