5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide

C19H22ClN3O2S — CID 20947684

IUPAC5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc(N2CCOc3ccc(Cl)cc32)s1
InChIInChI=1S/C19H22ClN3O2S/c20-14-3-4-16-15(13-14)23(11-12-25-16)18-6-5-17(26-18)19(24)21-7-10-22-8-1-2-9-22/h3-6,13H,1-2,7-12H2,(H,21,24)
InChIKeyVGENDOWDUVPHTD-UHFFFAOYSA-N
MW391.92 g/mol
LogP3.76
Rot. Bonds5

About 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide

5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide (PubChem CID 20947684) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
PubChem CID20947684
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc(N2CCOc3ccc(Cl)cc32)s1
InChIInChI=1S/C19H22ClN3O2S/c20-14-3-4-16-15(13-14)23(11-12-25-16)18-6-5-17(26-18)19(24)21-7-10-22-8-1-2-9-22/h3-6,13H,1-2,7-12H2,(H,21,24)
InChIKeyVGENDOWDUVPHTD-UHFFFAOYSA-N
XLogP3.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
CID 46261141
5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide
CID 20947701
N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
CID 20947616
5-chloro-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 25237516
5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 20947629
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 22512754
N-cyclopentyl-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
CID 20947617
5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 20947625
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide
CID 20940525
5-bromo-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
CID 55029116
5-(2,3-dihydroindol-1-yl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 20940588
5-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 20951581

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide (CID 20947684) is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide is O=C(NCCN1CCCC1)c1ccc(N2CCOc3ccc(Cl)cc32)s1.
What is the InChIKey of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide?
The InChIKey is VGENDOWDUVPHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c20-14-3-4-16-15(13-14)23(11-12-25-16)18-6-5-17(26-18)19(24)21-7-10-22-8-1-2-9-22/h3-6,13H,1-2,7-12H2,(H,21,24).
What are the key properties of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide?
5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide has a molecular weight of 391.92 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 20947684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).