N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide

C16H26N2O2S — CID 78794704

IUPACN-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
SMILESCC(C)CCC(C)NC(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C16H26N2O2S/c1-12(2)8-9-13(3)18-15(19)7-4-10-17-16(20)14-6-5-11-21-14/h5-6,11-13H,4,7-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKMIKSCJEUBYRPL-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.20
Rot. Bonds9

About N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide

N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 78794704) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
PubChem CID78794704
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
SMILESCC(C)CCC(C)NC(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C16H26N2O2S/c1-12(2)8-9-13(3)18-15(19)7-4-10-17-16(20)14-6-5-11-21-14/h5-6,11-13H,4,7-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKMIKSCJEUBYRPL-UHFFFAOYSA-N
XLogP3.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180809
N-[4-[(1-hydroxy-4-methylpentan-3-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 103782548
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 104964883
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 43043080
(2R)-4-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 107822711
(2R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]propanoic acid
CID 80748969
N-[4-(3-hydroxypentylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 115703678
N-[3-(4-aminopentanoylamino)propyl]thiophene-2-carboxamide;hydrochloride
CID 120561874
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-[4-[[(4-methylphenyl)-phenylmethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 55368199
N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 55703070
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide (CID 78794704) is N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide is CC(C)CCC(C)NC(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is KMIKSCJEUBYRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12(2)8-9-13(3)18-15(19)7-4-10-17-16(20)14-6-5-11-21-14/h5-6,11-13H,4,7-10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide?
N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 310.46 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 78794704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).