5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine

C24H24N4O3S — CID 2128630

IUPAC5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine
SMILESO=S(=O)(c1ccc2oc(Nc3ccc(Cc4ccncc4)cc3)nc2c1)N1CCCCC1
InChIInChI=1S/C24H24N4O3S/c29-32(30,28-14-2-1-3-15-28)21-8-9-23-22(17-21)27-24(31-23)26-20-6-4-18(5-7-20)16-19-10-12-25-13-11-19/h4-13,17H,1-3,14-16H2,(H,26,27)
InChIKeyRCOAEVDZTJVGEK-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.73
Rot. Bonds6

About 5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine

5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine (PubChem CID 2128630) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine
PubChem CID2128630
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine
SMILESO=S(=O)(c1ccc2oc(Nc3ccc(Cc4ccncc4)cc3)nc2c1)N1CCCCC1
InChIInChI=1S/C24H24N4O3S/c29-32(30,28-14-2-1-3-15-28)21-8-9-23-22(17-21)27-24(31-23)26-20-6-4-18(5-7-20)16-19-10-12-25-13-11-19/h4-13,17H,1-3,14-16H2,(H,26,27)
InChIKeyRCOAEVDZTJVGEK-UHFFFAOYSA-N
XLogP4.73
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-2-(4-piperidin-1-ylsulfonylanilino)-1,3-benzoxazole-5-sulfonamide
CID 2428628
2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
CID 110760491
5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine
CID 166355568
N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine
CID 14688880
N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55978174
(2R)-N-(4-methylphenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]propanamide
CID 41169164
1-(3-chloro-4-fluorophenyl)sulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46529104
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine
CID 57328464
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 29352357
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal
CID 18528496
4-(azepan-1-ylsulfonyl)-N-methylaniline
CID 43154646
4-(azocan-1-ylsulfonyl)-N-methylaniline
CID 43332108

Frequently Asked Questions

What is the IUPAC name of 5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine (CID 2128630) is 5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine is O=S(=O)(c1ccc2oc(Nc3ccc(Cc4ccncc4)cc3)nc2c1)N1CCCCC1.
What is the InChIKey of 5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is RCOAEVDZTJVGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-32(30,28-14-2-1-3-15-28)21-8-9-23-22(17-21)27-24(31-23)26-20-6-4-18(5-7-20)16-19-10-12-25-13-11-19/h4-13,17H,1-3,14-16H2,(H,26,27).
What are the key properties of 5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine?
5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 448.55 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-1-ylsulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 2128630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).