4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide

C12H16ClN3O3S — CID 83100280

IUPAC4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide
SMILESCC(C)NC(=O)C1COCCN1c1nc(Cl)c(C=O)s1
InChIInChI=1S/C12H16ClN3O3S/c1-7(2)14-11(18)8-6-19-4-3-16(8)12-15-10(13)9(5-17)20-12/h5,7-8H,3-4,6H2,1-2H3,(H,14,18)
InChIKeyKNBVOFLNLZLOOQ-UHFFFAOYSA-N
MW317.80 g/mol
LogP1.34
Rot. Bonds4

About 4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide

4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide (PubChem CID 83100280) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide
PubChem CID83100280
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide
SMILESCC(C)NC(=O)C1COCCN1c1nc(Cl)c(C=O)s1
InChIInChI=1S/C12H16ClN3O3S/c1-7(2)14-11(18)8-6-19-4-3-16(8)12-15-10(13)9(5-17)20-12/h5,7-8H,3-4,6H2,1-2H3,(H,14,18)
InChIKeyKNBVOFLNLZLOOQ-UHFFFAOYSA-N
XLogP1.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-5-formyl-1,3-thiazol-2-yl)morpholine-3-carboxamide
CID 83096652
4-(6-chloro-2-methylpyrimidin-4-yl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83103410
4-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80688363
4-(5-aminopyrimidin-2-yl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83106634
methyl 4-chloro-2-[3-(ethylcarbamoyl)morpholin-4-yl]-1,3-thiazole-5-carboxylate
CID 83104712
4-(6-amino-2,5-dimethylpyrimidin-4-yl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83105267
4-(3-amino-5-bromo-4-pyridinyl)-N-propan-2-ylmorpholine-3-carboxamide
CID 103518402
4-(6-hydrazinyl-2-pyridinyl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83105801
4-(2-amino-5-methylpyrimidin-4-yl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83105110
4-(3-amino-6-methyl-2-pyridinyl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83106140
5-[3-(propan-2-ylcarbamoyl)morpholin-4-yl]pyridine-2-carboxylic acid
CID 104638974
4-[5-chloro-2-(hydroxymethyl)phenyl]-N-propan-2-ylmorpholine-3-carboxamide
CID 114845828

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide?
The IUPAC name of 4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide (CID 83100280) is 4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide?
The canonical SMILES for 4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide is CC(C)NC(=O)C1COCCN1c1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide?
The InChIKey is KNBVOFLNLZLOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-7(2)14-11(18)8-6-19-4-3-16(8)12-15-10(13)9(5-17)20-12/h5,7-8H,3-4,6H2,1-2H3,(H,14,18).
What are the key properties of 4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide?
4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide has a molecular weight of 317.80 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-formyl-1,3-thiazol-2-yl)-N-propan-2-ylmorpholine-3-carboxamide is sourced from PubChem (CID 83100280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).