methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate

C21H29N5O4S — CID 23296372

IUPACmethyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c1
InChIInChI=1S/C21H29N5O4S/c1-13(2)26(14(3)4)10-9-22-19(28)17-12-31-20(24-17)25-18(27)15-7-6-8-16(11-15)23-21(29)30-5/h6-8,11-14H,9-10H2,1-5H3,(H,22,28)(H,23,29)(H,24,25,27)
InChIKeyKZDYTDHKXFDBLL-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.42
Rot. Bonds9

About methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate

methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 23296372) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
PubChem CID23296372
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Namemethyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c1
InChIInChI=1S/C21H29N5O4S/c1-13(2)26(14(3)4)10-9-22-19(28)17-12-31-20(24-17)25-18(27)15-7-6-8-16(11-15)23-21(29)30-5/h6-8,11-14H,9-10H2,1-5H3,(H,22,28)(H,23,29)(H,24,25,27)
InChIKeyKZDYTDHKXFDBLL-UHFFFAOYSA-N
XLogP3.42
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate with MolForge

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Related Compounds

2-anilino-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 117085099
2-[(2-chloro-4,5-dimethoxybenzoyl)amino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 19610999
2-[(3-chlorobenzoyl)amino]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46113565
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-[di(propan-2-yl)amino]ethyl]-2-[(5-formamido-2,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611219
propan-2-yl 3-[[2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550488
but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 173232363
2-[(3-fluorobenzoyl)amino]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 16916129
N-methyl-N-propan-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 46113871
2-[(4-methoxybenzoyl)amino]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 16916267
2-benzamido-N,N-bis(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 16914887
2-benzamido-N-ethyl-1,3-thiazole-4-carboxamide
CID 16914905

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate (CID 23296372) is methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1cccc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c1.
What is the InChIKey of methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is KZDYTDHKXFDBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-13(2)26(14(3)4)10-9-22-19(28)17-12-31-20(24-17)25-18(27)15-7-6-8-16(11-15)23-21(29)30-5/h6-8,11-14H,9-10H2,1-5H3,(H,22,28)(H,23,29)(H,24,25,27).
What are the key properties of methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?
methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 447.56 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 23296372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).