N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide

C16H19N5O2S — CID 171137010

IUPACN-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1nc(CNC(=O)C=Cc2cccs2)nc(N2CCCC2)n1
InChIInChI=1S/C16H19N5O2S/c1-23-16-19-13(18-15(20-16)21-8-2-3-9-21)11-17-14(22)7-6-12-5-4-10-24-12/h4-7,10H,2-3,8-9,11H2,1H3,(H,17,22)
InChIKeyAULTUYJTWBSVHX-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.87
Rot. Bonds6

About N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide

N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 171137010) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID171137010
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC NameN-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1nc(CNC(=O)C=Cc2cccs2)nc(N2CCCC2)n1
InChIInChI=1S/C16H19N5O2S/c1-23-16-19-13(18-15(20-16)21-8-2-3-9-21)11-17-14(22)7-6-12-5-4-10-24-12/h4-7,10H,2-3,8-9,11H2,1H3,(H,17,22)
InChIKeyAULTUYJTWBSVHX-UHFFFAOYSA-N
XLogP1.87
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 122254274
1-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylurea
CID 121137743
(E)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 122356561
N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]acetamide
CID 122253100
5-acetyl-N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]thiophene-2-carboxamide
CID 122253584
N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-phenylpropanamide
CID 119099625
N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]cyclobutanecarboxamide
CID 122253254
N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]furan-2-carboxamide
CID 122253418
N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]-2-pyrimidin-2-yloxyacetamide
CID 122253435
4-fluoro-N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]benzamide
CID 122253401
1-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-(2-methylphenyl)urea
CID 122253456
3-chloro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]benzamide
CID 122253118

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide (CID 171137010) is N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide is COc1nc(CNC(=O)C=Cc2cccs2)nc(N2CCCC2)n1.
What is the InChIKey of N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is AULTUYJTWBSVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-23-16-19-13(18-15(20-16)21-8-2-3-9-21)11-17-14(22)7-6-12-5-4-10-24-12/h4-7,10H,2-3,8-9,11H2,1H3,(H,17,22).
What are the key properties of N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 345.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 171137010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).