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

C21H39ClN4O8S — CID 175306010

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride
SMILESCC(C)N(CCNC(=O)c1cscn1)C(C)C.COc1cc(O)c(C(N)=O)cc1OC.Cl.O.O.O
InChIInChI=1S/C12H21N3OS.C9H11NO4.ClH.3H2O/c1-9(2)15(10(3)4)6-5-13-12(16)11-7-17-8-14-11;1-13-7-3-5(9(10)12)6(11)4-8(7)14-2;;;;/h7-10H,5-6H2,1-4H3,(H,13,16);3-4,11H,1-2H3,(H2,10,12);1H;3*1H2
InChIKeyLHBITMXTMNHWSR-UHFFFAOYSA-N
MW543.08 g/mol
LogP0.45
Rot. Bonds9

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

N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride (PubChem CID 175306010) has the molecular formula C21H39ClN4O8S and a molecular weight of 543.08 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride
PubChem CID175306010
Molecular FormulaC21H39ClN4O8S
Molecular Weight543.08 g/mol
Exact Mass542.22
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride
SMILESCC(C)N(CCNC(=O)c1cscn1)C(C)C.COc1cc(O)c(C(N)=O)cc1OC.Cl.O.O.O
InChIInChI=1S/C12H21N3OS.C9H11NO4.ClH.3H2O/c1-9(2)15(10(3)4)6-5-13-12(16)11-7-17-8-14-11;1-13-7-3-5(9(10)12)6(11)4-8(7)14-2;;;;/h7-10H,5-6H2,1-4H3,(H,13,16);3-4,11H,1-2H3,(H2,10,12);1H;3*1H2
InChIKeyLHBITMXTMNHWSR-UHFFFAOYSA-N
XLogP0.45
TPSA221.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.08
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[di(propan-2-yl)amino]ethyl]-2-[methyl-(2,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 139772989
2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 19610999
N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 63038055
2-[(4-bromo-2,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 19611000
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3-thiazole-4-carboxamide
CID 110436445
2-hydroxy-N-(2-hydroxyethyl)-4,5-dimethoxybenzamide
CID 67742482
N-(2-aminoethyl)-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 149307839
N-[2-[ethyl(propyl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 103719294
N-[2-[di(propan-2-yl)amino]ethyl]-5-fluoro-2-methoxybenzamide
CID 34819371
N-[2-[di(propan-2-yl)amino]ethyl]-2-[(5-formamido-2,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611219
N-[2-[di(propan-2-yl)amino]ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8919197
N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 112689477

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride (CID 175306010) is N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride is CC(C)N(CCNC(=O)c1cscn1)C(C)C.COc1cc(O)c(C(N)=O)cc1OC.Cl.O.O.O.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride?
The InChIKey is LHBITMXTMNHWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS.C9H11NO4.ClH.3H2O/c1-9(2)15(10(3)4)6-5-13-12(16)11-7-17-8-14-11;1-13-7-3-5(9(10)12)6(11)4-8(7)14-2;;;;/h7-10H,5-6H2,1-4H3,(H,13,16);3-4,11H,1-2H3,(H2,10,12);1H;3*1H2.
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride?
N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride has a molecular weight of 543.08 g/mol, XLogP of 0.45, 9 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]-1,3-thiazole-4-carboxamide;2-hydroxy-4,5-dimethoxybenzamide;trihydrate;hydrochloride is sourced from PubChem (CID 175306010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).