N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide

C25H35N5O3S — CID 42677158

IUPACN-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)(C)C)CC2)cc1)C(=O)c1cccs1
InChIInChI=1S/C25H35N5O3S/c1-5-12-30(23(32)21-7-6-17-34-21)18-22(31)26-19-8-10-20(11-9-19)28-13-15-29(16-14-28)24(33)27-25(2,3)4/h6-11,17H,5,12-16,18H2,1-4H3,(H,26,31)(H,27,33)
InChIKeyHWSSTFALJKFFNQ-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.87
Rot. Bonds7

About N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide

N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide (PubChem CID 42677158) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
PubChem CID42677158
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC NameN-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)(C)C)CC2)cc1)C(=O)c1cccs1
InChIInChI=1S/C25H35N5O3S/c1-5-12-30(23(32)21-7-6-17-34-21)18-22(31)26-19-8-10-20(11-9-19)28-13-15-29(16-14-28)24(33)27-25(2,3)4/h6-11,17H,5,12-16,18H2,1-4H3,(H,26,31)(H,27,33)
InChIKeyHWSSTFALJKFFNQ-UHFFFAOYSA-N
XLogP3.87
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-4-[4-[[2-[cyclopropanecarbonyl(propyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677163
N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677144
N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677149
4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677224
N-(4-methoxyphenyl)-4-[4-[[2-[propanoyl(propyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42675081
N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677147
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 1052212
4-[4-[[2-[cyclopropanecarbonyl(propyl)amino]acetyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42676579
2-[acetyl(propyl)amino]-N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676505
N-[4-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 38687361
2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylbenzamide
CID 42676514
N-[4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 7341667

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide (CID 42677158) is N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide is CCCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)(C)C)CC2)cc1)C(=O)c1cccs1.
What is the InChIKey of N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The InChIKey is HWSSTFALJKFFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-5-12-30(23(32)21-7-6-17-34-21)18-22(31)26-19-8-10-20(11-9-19)28-13-15-29(16-14-28)24(33)27-25(2,3)4/h6-11,17H,5,12-16,18H2,1-4H3,(H,26,31)(H,27,33).
What are the key properties of N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42677158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).