N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C21H23N3O2S2 — CID 42208663

IUPACN-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCCCCc1ccc(NC(=O)CCc2csc(NC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-2-3-5-15-7-9-16(10-8-15)22-19(25)12-11-17-14-28-21(23-17)24-20(26)18-6-4-13-27-18/h4,6-10,13-14H,2-3,5,11-12H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyLGTKLNVNBHWBPV-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.37
Rot. Bonds9

About N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 42208663) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID42208663
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCCCCc1ccc(NC(=O)CCc2csc(NC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-2-3-5-15-7-9-16(10-8-15)22-19(25)12-11-17-14-28-21(23-17)24-20(26)18-6-4-13-27-18/h4,6-10,13-14H,2-3,5,11-12H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyLGTKLNVNBHWBPV-UHFFFAOYSA-N
XLogP5.37
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-(3,5-dimethylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208685
N-[4-[3-(2-methylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208657
N-(4-butylphenyl)-3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanamide
CID 27453716
N-[4-[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208652
N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208436
N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208701
N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 17414617
N-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208698
N-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 51275054
N-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 41229370
2-(2-anilino-1,3-thiazol-4-yl)-N-(4-butylphenyl)acetamide
CID 30940399
N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208425

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 42208663) is N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is CCCCc1ccc(NC(=O)CCc2csc(NC(=O)c3cccs3)n2)cc1.
What is the InChIKey of N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is LGTKLNVNBHWBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-2-3-5-15-7-9-16(10-8-15)22-19(25)12-11-17-14-28-21(23-17)24-20(26)18-6-4-13-27-18/h4,6-10,13-14H,2-3,5,11-12H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-butylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42208663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).