2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid

C17H26N4O5S — CID 174210352

IUPAC2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)C1CCN(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C17H26N4O5S/c1-17(2,3)26-16(25)19-7-6-18-13(22)11-4-8-21(9-5-11)15-20-12(10-27-15)14(23)24/h10-11H,4-9H2,1-3H3,(H,18,22)(H,19,25)(H,23,24)
InChIKeyBNKJWALANQKSFU-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.70
Rot. Bonds6

About 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 174210352) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID174210352
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)C1CCN(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C17H26N4O5S/c1-17(2,3)26-16(25)19-7-6-18-13(22)11-4-8-21(9-5-11)15-20-12(10-27-15)14(23)24/h10-11H,4-9H2,1-3H3,(H,18,22)(H,19,25)(H,23,24)
InChIKeyBNKJWALANQKSFU-UHFFFAOYSA-N
XLogP1.70
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.70
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

2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568577
tert-butyl N-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052793
2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568443
2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 138455984
N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]cyclobutanecarboxamide
CID 110398101
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 130700102
N-[2-(methylamino)propyl]-1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 120828239
tert-butyl N-[2-[4-[[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate
CID 18173840
tert-butyl N-[2-[4-[(2-hydroxycyclohexyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 91652392
methyl N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamate
CID 110398213
tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate
CID 69363856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 174210352) is 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCNC(=O)C1CCN(c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BNKJWALANQKSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-17(2,3)26-16(25)19-7-6-18-13(22)11-4-8-21(9-5-11)15-20-12(10-27-15)14(23)24/h10-11H,4-9H2,1-3H3,(H,18,22)(H,19,25)(H,23,24).
What are the key properties of 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 398.49 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174210352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).