4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

C27H32N6O4S — CID 3185714

IUPAC4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C27H32N6O4S/c1-16-6-4-7-19(14-16)33(27(36)24-21(28)22(25(29)34)31-38-24)23(17-9-11-18(12-10-17)32(2)3)26(35)30-15-20-8-5-13-37-20/h4,6-7,9-12,14,20,23H,5,8,13,15,28H2,1-3H3,(H2,29,34)(H,30,35)
InChIKeyHIWZPNAOSVUXEC-UHFFFAOYSA-N
MW536.66 g/mol
LogP2.88
Rot. Bonds9

About 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185714) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185714
Molecular FormulaC27H32N6O4S
Molecular Weight536.66 g/mol
Exact Mass536.22
IUPAC Name4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C27H32N6O4S/c1-16-6-4-7-19(14-16)33(27(36)24-21(28)22(25(29)34)31-38-24)23(17-9-11-18(12-10-17)32(2)3)26(35)30-15-20-8-5-13-37-20/h4,6-7,9-12,14,20,23H,5,8,13,15,28H2,1-3H3,(H2,29,34)(H,30,35)
InChIKeyHIWZPNAOSVUXEC-UHFFFAOYSA-N
XLogP2.88
TPSA143.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185714) is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is HIWZPNAOSVUXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-16-6-4-7-19(14-16)33(27(36)24-21(28)22(25(29)34)31-38-24)23(17-9-11-18(12-10-17)32(2)3)26(35)30-15-20-8-5-13-37-20/h4,6-7,9-12,14,20,23H,5,8,13,15,28H2,1-3H3,(H2,29,34)(H,30,35).
What are the key properties of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 536.66 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).