(3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide

C29H35FN4O3S2 — CID 71452446

IUPAC(3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2cccc(-c3cnc(C4CCCCN4)s3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C29H35FN4O3S2/c30-24-9-2-1-6-20(24)17-23(31)18-27(35)34-29(11-14-39(36,37)15-12-29)22-8-5-7-21(16-22)26-19-33-28(38-26)25-10-3-4-13-32-25/h1-2,5-9,16,19,23,25,32H,3-4,10-15,17-18,31H2,(H,34,35)/t23-,25?/m1/s1
InChIKeyDWQJEWLSPWZWQN-XQZUBTRRSA-N
MW570.76 g/mol
LogP4.24
Rot. Bonds8

About (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide

(3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide (PubChem CID 71452446) has the molecular formula C29H35FN4O3S2 and a molecular weight of 570.76 g/mol. Its IUPAC name is (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide
PubChem CID71452446
Molecular FormulaC29H35FN4O3S2
Molecular Weight570.76 g/mol
Exact Mass570.21
IUPAC Name(3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2cccc(-c3cnc(C4CCCCN4)s3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C29H35FN4O3S2/c30-24-9-2-1-6-20(24)17-23(31)18-27(35)34-29(11-14-39(36,37)15-12-29)22-8-5-7-21(16-22)26-19-33-28(38-26)25-10-3-4-13-32-25/h1-2,5-9,16,19,23,25,32H,3-4,10-15,17-18,31H2,(H,34,35)/t23-,25?/m1/s1
InChIKeyDWQJEWLSPWZWQN-XQZUBTRRSA-N
XLogP4.24
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.76
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide (CID 71452446) is (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2cccc(-c3cnc(C4CCCCN4)s3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide?
The InChIKey is DWQJEWLSPWZWQN-XQZUBTRRSA-N. The full InChI is InChI=1S/C29H35FN4O3S2/c30-24-9-2-1-6-20(24)17-23(31)18-27(35)34-29(11-14-39(36,37)15-12-29)22-8-5-7-21(16-22)26-19-33-28(38-26)25-10-3-4-13-32-25/h1-2,5-9,16,19,23,25,32H,3-4,10-15,17-18,31H2,(H,34,35)/t23-,25?/m1/s1.
What are the key properties of (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide?
(3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide has a molecular weight of 570.76 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide is sourced from PubChem (CID 71452446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).