4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide

C25H37N5O4S — CID 40618592

IUPAC4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CCCC)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H37N5O4S/c1-6-8-10-18(23(32)28-25(3,4)5)30(16-11-13-17(14-12-16)34-15-9-7-2)24(33)21-19(26)20(22(27)31)29-35-21/h11-14,18H,6-10,15,26H2,1-5H3,(H2,27,31)(H,28,32)/t18-/m1/s1
InChIKeyIVMQMIQRHILCGR-GOSISDBHSA-N
MW503.67 g/mol
LogP4.12
Rot. Bonds12

About 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40618592) has the molecular formula C25H37N5O4S and a molecular weight of 503.67 g/mol. Its IUPAC name is 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40618592
Molecular FormulaC25H37N5O4S
Molecular Weight503.67 g/mol
Exact Mass503.26
IUPAC Name4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CCCC)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H37N5O4S/c1-6-8-10-18(23(32)28-25(3,4)5)30(16-11-13-17(14-12-16)34-15-9-7-2)24(33)21-19(26)20(22(27)31)29-35-21/h11-14,18H,6-10,15,26H2,1-5H3,(H2,27,31)(H,28,32)/t18-/m1/s1
InChIKeyIVMQMIQRHILCGR-GOSISDBHSA-N
XLogP4.12
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40620243
4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40618491
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631799
4-amino-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180047
4-amino-5-N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40582523
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40618540
4-amino-5-N-(4-chlorophenyl)-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3180056
4-amino-5-N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179021
4-amino-5-N-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40632083
4-amino-5-N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40580921
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173490
4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179116

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide (CID 40618592) is 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide is CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CCCC)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is IVMQMIQRHILCGR-GOSISDBHSA-N. The full InChI is InChI=1S/C25H37N5O4S/c1-6-8-10-18(23(32)28-25(3,4)5)30(16-11-13-17(14-12-16)34-15-9-7-2)24(33)21-19(26)20(22(27)31)29-35-21/h11-14,18H,6-10,15,26H2,1-5H3,(H2,27,31)(H,28,32)/t18-/m1/s1.
What are the key properties of 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 503.67 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40618592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).