(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide

C23H26FN3O4S2 — CID 44589987

IUPAC(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
SMILESCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C23H26FN3O4S2/c1-31-17-6-7-19-20(14-17)32-22(26-19)23(8-10-33(29,30)11-9-23)27-21(28)13-16(25)12-15-4-2-3-5-18(15)24/h2-7,14,16H,8-13,25H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyIULVYKSADTWRSM-MRXNPFEDSA-N
MW491.61 g/mol
LogP2.92
Rot. Bonds7

About (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide

(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide (PubChem CID 44589987) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide.

Molecular Properties

Compound Name(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
PubChem CID44589987
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC Name(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
SMILESCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C23H26FN3O4S2/c1-31-17-6-7-19-20(14-17)32-22(26-19)23(8-10-33(29,30)11-9-23)27-21(28)13-16(25)12-15-4-2-3-5-18(15)24/h2-7,14,16H,8-13,25H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyIULVYKSADTWRSM-MRXNPFEDSA-N
XLogP2.92
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide (CID 44589987) is (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide.
What is the SMILES notation for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The canonical SMILES for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide is COc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1.
What is the InChIKey of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The InChIKey is IULVYKSADTWRSM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-31-17-6-7-19-20(14-17)32-22(26-19)23(8-10-33(29,30)11-9-23)27-21(28)13-16(25)12-15-4-2-3-5-18(15)24/h2-7,14,16H,8-13,25H2,1H3,(H,27,28)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide has a molecular weight of 491.61 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide is sourced from PubChem (CID 44589987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).