[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

C27H26ClN5O6S — CID 155045098

IUPAC[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2cscn2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C27H26ClN5O6S/c1-32(26(37)38)19-6-3-16(4-7-19)23(34)30-22(12-18-13-40-15-29-18)24(35)33-10-2-9-27(14-33)20-11-17(28)5-8-21(20)31-25(36)39-27/h3-8,11,13,15,22H,2,9-10,12,14H2,1H3,(H,30,34)(H,31,36)(H,37,38)/t22-,27-/m0/s1
InChIKeyBKMXISQWBGWUFN-CUNXSJBXSA-N
MW584.05 g/mol
LogP4.33
Rot. Bonds6

About [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (PubChem CID 155045098) has the molecular formula C27H26ClN5O6S and a molecular weight of 584.05 g/mol. Its IUPAC name is [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
PubChem CID155045098
Molecular FormulaC27H26ClN5O6S
Molecular Weight584.05 g/mol
Exact Mass583.13
IUPAC Name[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2cscn2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C27H26ClN5O6S/c1-32(26(37)38)19-6-3-16(4-7-19)23(34)30-22(12-18-13-40-15-29-18)24(35)33-10-2-9-27(14-33)20-11-17(28)5-8-21(20)31-25(36)39-27/h3-8,11,13,15,22H,2,9-10,12,14H2,1H3,(H,30,34)(H,31,36)(H,37,38)/t22-,27-/m0/s1
InChIKeyBKMXISQWBGWUFN-CUNXSJBXSA-N
XLogP4.33
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.05
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (CID 155045098) is [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2cscn2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.
What is the InChIKey of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
The InChIKey is BKMXISQWBGWUFN-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H26ClN5O6S/c1-32(26(37)38)19-6-3-16(4-7-19)23(34)30-22(12-18-13-40-15-29-18)24(35)33-10-2-9-27(14-33)20-11-17(28)5-8-21(20)31-25(36)39-27/h3-8,11,13,15,22H,2,9-10,12,14H2,1H3,(H,30,34)(H,31,36)(H,37,38)/t22-,27-/m0/s1.
What are the key properties of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid has a molecular weight of 584.05 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 155045098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).