(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide

C23H25F2N5O5S2 — CID 122648094

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCC(O)CC1)c1ccc2scnc2c1
InChIInChI=1S/C23H25F2N5O5S2/c1-29(17-2-3-21-19(12-17)26-13-36-21)22(32)20(10-14-8-15(24)11-16(25)9-14)27-23(33)28-37(34,35)30-6-4-18(31)5-7-30/h2-3,8-9,11-13,18,20,31H,4-7,10H2,1H3,(H2,27,28,33)/t20-/m0/s1
InChIKeyIXTVAXAVPGNEJB-FQEVSTJZSA-N
MW553.61 g/mol
LogP2.15
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide (PubChem CID 122648094) has the molecular formula C23H25F2N5O5S2 and a molecular weight of 553.61 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
PubChem CID122648094
Molecular FormulaC23H25F2N5O5S2
Molecular Weight553.61 g/mol
Exact Mass553.13
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCC(O)CC1)c1ccc2scnc2c1
InChIInChI=1S/C23H25F2N5O5S2/c1-29(17-2-3-21-19(12-17)26-13-36-21)22(32)20(10-14-8-15(24)11-16(25)9-14)27-23(33)28-37(34,35)30-6-4-18(31)5-7-30/h2-3,8-9,11-13,18,20,31H,4-7,10H2,1H3,(H2,27,28,33)/t20-/m0/s1
InChIKeyIXTVAXAVPGNEJB-FQEVSTJZSA-N
XLogP2.15
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide (CID 122648094) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCC(O)CC1)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?
The InChIKey is IXTVAXAVPGNEJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25F2N5O5S2/c1-29(17-2-3-21-19(12-17)26-13-36-21)22(32)20(10-14-8-15(24)11-16(25)9-14)27-23(33)28-37(34,35)30-6-4-18(31)5-7-30/h2-3,8-9,11-13,18,20,31H,4-7,10H2,1H3,(H2,27,28,33)/t20-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide has a molecular weight of 553.61 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(4-hydroxypiperidin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide is sourced from PubChem (CID 122648094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).