4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde

C16H22N2OS2 — CID 63512891

IUPAC4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)N(Cc1cccs1)c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C16H22N2OS2/c1-11(2)18(9-12-7-6-8-20-12)15-17-14(16(3,4)5)13(10-19)21-15/h6-8,10-11H,9H2,1-5H3
InChIKeyTYKRDPZHWQFGKF-UHFFFAOYSA-N
MW322.50 g/mol
LogP4.73
Rot. Bonds5

About 4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde

4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 63512891) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID63512891
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)N(Cc1cccs1)c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C16H22N2OS2/c1-11(2)18(9-12-7-6-8-20-12)15-17-14(16(3,4)5)13(10-19)21-15/h6-8,10-11H,9H2,1-5H3
InChIKeyTYKRDPZHWQFGKF-UHFFFAOYSA-N
XLogP4.73
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[propan-2-yl(thiophen-2-ylmethyl)amino]benzaldehyde
CID 54946766
4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765983
4-propan-2-yl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 79396811
5-(aminomethyl)-N,4-di(propan-2-yl)-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
CID 79393291
5-(methylaminomethyl)-N,4-di(propan-2-yl)-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
CID 79380668
4-tert-butyl-2-[methyl-[(2-methylphenyl)methyl]amino]-1,3-thiazole-5-carbaldehyde
CID 63513237
2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbaldehyde
CID 114055506
2-[butan-2-yl(2-methoxyethyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde
CID 62765094
2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,5-diamine
CID 54946553
methyl 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040201
4-tert-butyl-2-(4-ethyl-N-methylanilino)-1,3-thiazole-5-carbaldehyde
CID 63514433
2-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 103320935

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 63512891) is 4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde is CC(C)N(Cc1cccs1)c1nc(C(C)(C)C)c(C=O)s1.
What is the InChIKey of 4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is TYKRDPZHWQFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-11(2)18(9-12-7-6-8-20-12)15-17-14(16(3,4)5)13(10-19)21-15/h6-8,10-11H,9H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?
4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 322.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 63512891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).