N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride

C21H37ClN4O8S — CID 6918406

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride
SMILESCOc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC.Cl.O.O.O
InChIInChI=1S/C21H30N4O5S.ClH.3H2O/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26;;;;/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27);1H;3*1H2
InChIKeyNPTDXIXCQCFGKC-UHFFFAOYSA-N
MW541.07 g/mol
LogP0.91
Rot. Bonds10

About N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride

N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride (PubChem CID 6918406) has the molecular formula C21H37ClN4O8S and a molecular weight of 541.07 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride
PubChem CID6918406
Molecular FormulaC21H37ClN4O8S
Molecular Weight541.07 g/mol
Exact Mass540.20
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride
SMILESCOc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC.Cl.O.O.O
InChIInChI=1S/C21H30N4O5S.ClH.3H2O/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26;;;;/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27);1H;3*1H2
InChIKeyNPTDXIXCQCFGKC-UHFFFAOYSA-N
XLogP0.91
TPSA207.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride (CID 6918406) is N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride is COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC.Cl.O.O.O.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride?
The InChIKey is NPTDXIXCQCFGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S.ClH.3H2O/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26;;;;/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27);1H;3*1H2.
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride?
N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride has a molecular weight of 541.07 g/mol, XLogP of 0.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide;trihydrate;hydrochloride is sourced from PubChem (CID 6918406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).