4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid

C13H20N2O2S — CID 62765619

IUPAC4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCN(c1nc(C(C)(C)C)c(C(=O)O)s1)C1CC1
InChIInChI=1S/C13H20N2O2S/c1-5-15(8-6-7-8)12-14-10(13(2,3)4)9(18-12)11(16)17/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyRSVTTXCHIKDAPV-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.13
Rot. Bonds4

About 4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 62765619) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID62765619
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCN(c1nc(C(C)(C)C)c(C(=O)O)s1)C1CC1
InChIInChI=1S/C13H20N2O2S/c1-5-15(8-6-7-8)12-14-10(13(2,3)4)9(18-12)11(16)17/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyRSVTTXCHIKDAPV-UHFFFAOYSA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393479
4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 63514616
4-tert-butyl-2-[ethyl(propan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765960
2-[cyclopentyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392907
2-[cyclohexyl(ethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62765774
4-tert-butyl-2-[cyclohexyl(ethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 63512549
4-tert-butyl-2-[ethyl(2-methoxyethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 55112848
4-tert-butyl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764942
4-tert-butyl-2-cyclopentyl-1,3-thiazole-5-carboxylic acid
CID 114359413
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 82227339
4-tert-butyl-2-(2,2-dimethylcyclopropyl)-1,3-thiazole-5-carboxylic acid
CID 107925329
4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 81068803

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid (CID 62765619) is 4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid is CCN(c1nc(C(C)(C)C)c(C(=O)O)s1)C1CC1.
What is the InChIKey of 4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RSVTTXCHIKDAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-15(8-6-7-8)12-14-10(13(2,3)4)9(18-12)11(16)17/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62765619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).