1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea

C23H22F2N4O4S — CID 142493854

IUPAC1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3nc4c(OC)cccc4s3)CC2)c(F)c1
InChIInChI=1S/C23H22F2N4O4S/c1-32-11-8-13(24)17(14(25)9-11)12-10-26-20(30)18(12)28-22(31)29-23(6-7-23)21-27-19-15(33-2)4-3-5-16(19)34-21/h3-5,8-9,12,18H,6-7,10H2,1-2H3,(H,26,30)(H2,28,29,31)/t12-,18-/m0/s1
InChIKeyDLASWWLPTXMALC-SGTLLEGYSA-N
MW488.52 g/mol
LogP3.16
Rot. Bonds6

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea (PubChem CID 142493854) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea
PubChem CID142493854
Molecular FormulaC23H22F2N4O4S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Name1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3nc4c(OC)cccc4s3)CC2)c(F)c1
InChIInChI=1S/C23H22F2N4O4S/c1-32-11-8-13(24)17(14(25)9-11)12-10-26-20(30)18(12)28-22(31)29-23(6-7-23)21-27-19-15(33-2)4-3-5-16(19)34-21/h3-5,8-9,12,18H,6-7,10H2,1-2H3,(H,26,30)(H2,28,29,31)/t12-,18-/m0/s1
InChIKeyDLASWWLPTXMALC-SGTLLEGYSA-N
XLogP3.16
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea?
The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea (CID 142493854) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3nc4c(OC)cccc4s3)CC2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea?
The InChIKey is DLASWWLPTXMALC-SGTLLEGYSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-32-11-8-13(24)17(14(25)9-11)12-10-26-20(30)18(12)28-22(31)29-23(6-7-23)21-27-19-15(33-2)4-3-5-16(19)34-21/h3-5,8-9,12,18H,6-7,10H2,1-2H3,(H,26,30)(H2,28,29,31)/t12-,18-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea?
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea has a molecular weight of 488.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea is sourced from PubChem (CID 142493854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).