N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde

C16H17F3N4OS — CID 158729705

IUPACN-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde
SMILESCCCN(C)c1nc(-c2ccnc3[nH]ccc23)cs1.O=CC(F)(F)F
InChIInChI=1S/C14H16N4S.C2HF3O/c1-3-8-18(2)14-17-12(9-19-14)10-4-6-15-13-11(10)5-7-16-13;3-2(4,5)1-6/h4-7,9H,3,8H2,1-2H3,(H,15,16);1H
InChIKeyIKYBUCSZIIXPNA-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.28
Rot. Bonds4

About N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde

N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 158729705) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde
PubChem CID158729705
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC NameN-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde
SMILESCCCN(C)c1nc(-c2ccnc3[nH]ccc23)cs1.O=CC(F)(F)F
InChIInChI=1S/C14H16N4S.C2HF3O/c1-3-8-18(2)14-17-12(9-19-14)10-4-6-15-13-11(10)5-7-16-13;3-2(4,5)1-6/h4-7,9H,3,8H2,1-2H3,(H,15,16);1H
InChIKeyIKYBUCSZIIXPNA-UHFFFAOYSA-N
XLogP4.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 145973314
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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde (CID 158729705) is N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde is CCCN(C)c1nc(-c2ccnc3[nH]ccc23)cs1.O=CC(F)(F)F.
What is the InChIKey of N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is IKYBUCSZIIXPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S.C2HF3O/c1-3-8-18(2)14-17-12(9-19-14)10-4-6-15-13-11(10)5-7-16-13;3-2(4,5)1-6/h4-7,9H,3,8H2,1-2H3,(H,15,16);1H.
What are the key properties of N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde?
N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 370.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158729705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).