ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C24H29N3O3S2 — CID 145485647

IUPACethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCCc1ccccc1NCc1cc(C)c(C(=O)Nc2nc(CC(=O)OCC)cs2)s1
InChIInChI=1S/C24H29N3O3S2/c1-4-6-9-17-10-7-8-11-20(17)25-14-19-12-16(3)22(32-19)23(29)27-24-26-18(15-31-24)13-21(28)30-5-2/h7-8,10-12,15,25H,4-6,9,13-14H2,1-3H3,(H,26,27,29)
InChIKeyHYBCVPZOEDCDNU-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.83
Rot. Bonds11

About ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 145485647) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID145485647
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Nameethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCCc1ccccc1NCc1cc(C)c(C(=O)Nc2nc(CC(=O)OCC)cs2)s1
InChIInChI=1S/C24H29N3O3S2/c1-4-6-9-17-10-7-8-11-20(17)25-14-19-12-16(3)22(32-19)23(29)27-24-26-18(15-31-24)13-21(28)30-5-2/h7-8,10-12,15,25H,4-6,9,13-14H2,1-3H3,(H,26,27,29)
InChIKeyHYBCVPZOEDCDNU-UHFFFAOYSA-N
XLogP5.83
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 145485645
ethyl 2-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 18139388
2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145485784
ethyl 2-[2-[(2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 10268845
ethyl 2-[2-[(3-hydroxynaphthalene-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 43019001
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 51185483
ethyl 2-[2-[(4-methyl-1,2-oxazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 66335727
ethyl 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate
CID 78907475
2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid
CID 145485648
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760
ethyl 2-[2-[(2,3-difluorobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 60620680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 145485647) is ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCCCc1ccccc1NCc1cc(C)c(C(=O)Nc2nc(CC(=O)OCC)cs2)s1.
What is the InChIKey of ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HYBCVPZOEDCDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-4-6-9-17-10-7-8-11-20(17)25-14-19-12-16(3)22(32-19)23(29)27-24-26-18(15-31-24)13-21(28)30-5-2/h7-8,10-12,15,25H,4-6,9,13-14H2,1-3H3,(H,26,27,29).
What are the key properties of ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 471.65 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 145485647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).