(2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide

C26H28F2N4OS — CID 158570103

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@H](c1nccs1)C1(F)C=CC(c2ccccc2F)=CC1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C26H28F2N4OS/c1-17(2)15-21(23(33)32-25(16-29)11-12-25)31-22(24-30-13-14-34-24)26(28)9-7-18(8-10-26)19-5-3-4-6-20(19)27/h3-9,13-14,17,21-22,31H,10-12,15H2,1-2H3,(H,32,33)/t21-,22+,26?/m0/s1
InChIKeyHRYXUSYYMWEDAY-SMWUWQHRSA-N
MW482.60 g/mol
LogP5.25
Rot. Bonds9

About (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide

(2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide (PubChem CID 158570103) has the molecular formula C26H28F2N4OS and a molecular weight of 482.60 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide
PubChem CID158570103
Molecular FormulaC26H28F2N4OS
Molecular Weight482.60 g/mol
Exact Mass482.20
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@H](c1nccs1)C1(F)C=CC(c2ccccc2F)=CC1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C26H28F2N4OS/c1-17(2)15-21(23(33)32-25(16-29)11-12-25)31-22(24-30-13-14-34-24)26(28)9-7-18(8-10-26)19-5-3-4-6-20(19)27/h3-9,13-14,17,21-22,31H,10-12,15H2,1-2H3,(H,32,33)/t21-,22+,26?/m0/s1
InChIKeyHRYXUSYYMWEDAY-SMWUWQHRSA-N
XLogP5.25
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino}pentanamide
CID 10194447
Trifluoroethylamine inhibitor, 22
CID 23648292
(3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide
CID 44589935
2-amino-N-[(1S,2S)-1-cyano-2-phenylcyclopropyl]-3-(1,3-thiazol-5-yl)propanamide;2,2,2-trifluoroacetic acid
CID 46905616
(2S)-2-[[(2S)-2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoyl]amino]-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
CID 9984736
(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 10745574
(2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
CID 15342282
US9994546, Example 120
CID 118297868
N-[1-(4-fluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
CID 172437410
(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide
CID 10414281
(2S)-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 15342283
2-[[2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoyl]amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
CID 73836037

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide (CID 158570103) is (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide is CC(C)C[C@H](N[C@H](c1nccs1)C1(F)C=CC(c2ccccc2F)=CC1)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide?
The InChIKey is HRYXUSYYMWEDAY-SMWUWQHRSA-N. The full InChI is InChI=1S/C26H28F2N4OS/c1-17(2)15-21(23(33)32-25(16-29)11-12-25)31-22(24-30-13-14-34-24)26(28)9-7-18(8-10-26)19-5-3-4-6-20(19)27/h3-9,13-14,17,21-22,31H,10-12,15H2,1-2H3,(H,32,33)/t21-,22+,26?/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide?
(2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide has a molecular weight of 482.60 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide is sourced from PubChem (CID 158570103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).