N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide

C17H17N3O3S — CID 35626706

IUPACN-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCc1nc2cc(NC(=O)CCCNC(=O)c3cccs3)ccc2o1
InChIInChI=1S/C17H17N3O3S/c1-11-19-13-10-12(6-7-14(13)23-11)20-16(21)5-2-8-18-17(22)15-4-3-9-24-15/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,18,22)(H,20,21)
InChIKeyKNUKAGHPFMHMBS-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.35
Rot. Bonds6

About N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 35626706) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID35626706
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCc1nc2cc(NC(=O)CCCNC(=O)c3cccs3)ccc2o1
InChIInChI=1S/C17H17N3O3S/c1-11-19-13-10-12(6-7-14(13)23-11)20-16(21)5-2-8-18-17(22)15-4-3-9-24-15/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,18,22)(H,20,21)
InChIKeyKNUKAGHPFMHMBS-UHFFFAOYSA-N
XLogP3.35
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide
CID 37040476
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
N-[4-[(4-methyl-2-pyridinyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 51274545
N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 51337792
N-[4-[[6-(dimethylamino)-3-pyridinyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 30294941
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
N-[3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]propyl]thiophene-2-carboxamide
CID 134019751
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
CID 42280483
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)-2-thiophen-2-ylacetamide
CID 115286986
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 27648785
N-[4-[3-(2-amino-2-oxoethoxy)-4-methoxyanilino]-4-oxobutyl]thiophene-2-carboxamide
CID 55745271
N-[4-[4-(morpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
CID 86978815

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide (CID 35626706) is N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide is Cc1nc2cc(NC(=O)CCCNC(=O)c3cccs3)ccc2o1.
What is the InChIKey of N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is KNUKAGHPFMHMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11-19-13-10-12(6-7-14(13)23-11)20-16(21)5-2-8-18-17(22)15-4-3-9-24-15/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,18,22)(H,20,21).
What are the key properties of N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 35626706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).