N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide

C14H17N3O2S — CID 75436475

IUPACN-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1cnccc1SCCCO
InChIInChI=1S/C14H17N3O2S/c1-17-7-2-4-12(17)14(19)16-11-10-15-6-5-13(11)20-9-3-8-18/h2,4-7,10,18H,3,8-9H2,1H3,(H,16,19)
InChIKeyJNYNVBTWXLSXOX-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.15
Rot. Bonds6

About N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide

N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide (PubChem CID 75436475) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide
PubChem CID75436475
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1cnccc1SCCCO
InChIInChI=1S/C14H17N3O2S/c1-17-7-2-4-12(17)14(19)16-11-10-15-6-5-13(11)20-9-3-8-18/h2,4-7,10,18H,3,8-9H2,1H3,(H,16,19)
InChIKeyJNYNVBTWXLSXOX-UHFFFAOYSA-N
XLogP2.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide (CID 75436475) is N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)Nc1cnccc1SCCCO.
What is the InChIKey of N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is JNYNVBTWXLSXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-17-7-2-4-12(17)14(19)16-11-10-15-6-5-13(11)20-9-3-8-18/h2,4-7,10,18H,3,8-9H2,1H3,(H,16,19).
What are the key properties of N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide?
N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxypropylsulfanyl)-3-pyridinyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 75436475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).