N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride

C22H29ClN4O3S2 — CID 68951953

IUPACN-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride
SMILESCC(CC1CCCCC1)NCc1cnccc1NS(=O)(=O)c1ccc(-c2ccno2)s1.Cl
InChIInChI=1S/C22H28N4O3S2.ClH/c1-16(13-17-5-3-2-4-6-17)24-15-18-14-23-11-9-19(18)26-31(27,28)22-8-7-21(30-22)20-10-12-25-29-20;/h7-12,14,16-17,24H,2-6,13,15H2,1H3,(H,23,26);1H
InChIKeyFDXLMZXNWTUNNK-UHFFFAOYSA-N
MW497.09 g/mol
LogP5.47
Rot. Bonds9

About N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride

N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride (PubChem CID 68951953) has the molecular formula C22H29ClN4O3S2 and a molecular weight of 497.09 g/mol. Its IUPAC name is N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride
PubChem CID68951953
Molecular FormulaC22H29ClN4O3S2
Molecular Weight497.09 g/mol
Exact Mass496.14
IUPAC NameN-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride
SMILESCC(CC1CCCCC1)NCc1cnccc1NS(=O)(=O)c1ccc(-c2ccno2)s1.Cl
InChIInChI=1S/C22H28N4O3S2.ClH/c1-16(13-17-5-3-2-4-6-17)24-15-18-14-23-11-9-19(18)26-31(27,28)22-8-7-21(30-22)20-10-12-25-29-20;/h7-12,14,16-17,24H,2-6,13,15H2,1H3,(H,23,26);1H
InChIKeyFDXLMZXNWTUNNK-UHFFFAOYSA-N
XLogP5.47
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.09
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride (CID 68951953) is N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride is CC(CC1CCCCC1)NCc1cnccc1NS(=O)(=O)c1ccc(-c2ccno2)s1.Cl.
What is the InChIKey of N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride?
The InChIKey is FDXLMZXNWTUNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2.ClH/c1-16(13-17-5-3-2-4-6-17)24-15-18-14-23-11-9-19(18)26-31(27,28)22-8-7-21(30-22)20-10-12-25-29-20;/h7-12,14,16-17,24H,2-6,13,15H2,1H3,(H,23,26);1H.
What are the key properties of N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride?
N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride has a molecular weight of 497.09 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-cyclohexylpropan-2-ylamino)methyl]-4-pyridinyl]-5-(1,2-oxazol-5-yl)thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 68951953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).