N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H21N3O2S — CID 111458582

IUPACN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCn1cc(C(C)(O)CNC(=O)c2cc3c(s2)CCCC3)cn1
InChIInChI=1S/C16H21N3O2S/c1-16(21,12-8-18-19(2)9-12)10-17-15(20)14-7-11-5-3-4-6-13(11)22-14/h7-9,21H,3-6,10H2,1-2H3,(H,17,20)
InChIKeyDKGJHDIDUIYHMZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.00
Rot. Bonds4

About N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 111458582) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID111458582
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCn1cc(C(C)(O)CNC(=O)c2cc3c(s2)CCCC3)cn1
InChIInChI=1S/C16H21N3O2S/c1-16(21,12-8-18-19(2)9-12)10-17-15(20)14-7-11-5-3-4-6-13(11)22-14/h7-9,21H,3-6,10H2,1-2H3,(H,17,20)
InChIKeyDKGJHDIDUIYHMZ-UHFFFAOYSA-N
XLogP2.00
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47045551
N-[3-(1-methylpyrazol-4-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 71880223
N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115364958
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103840208
N-(2-hydroxy-2-methylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 103713134
N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophene-2-carboxamide
CID 155770296
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 111458804
5-ethyl-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458419
4-bromo-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458599
3-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
CID 103023903

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 111458582) is N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cn1cc(C(C)(O)CNC(=O)c2cc3c(s2)CCCC3)cn1.
What is the InChIKey of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is DKGJHDIDUIYHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(21,12-8-18-19(2)9-12)10-17-15(20)14-7-11-5-3-4-6-13(11)22-14/h7-9,21H,3-6,10H2,1-2H3,(H,17,20).
What are the key properties of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 111458582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).