(3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C34H44ClF2N3O5S — CID 57396100

IUPAC(3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESCOCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIInChI=1S/C34H44ClF2N3O5S/c1-44-13-3-4-23-16-24(5-2-10-39-11-14-46(42,43)15-12-39)32(35)25(17-23)21-40(27-6-7-27)33(41)29-20-38-9-8-34(29)28-19-31(37)30(36)18-26(28)22-45-34/h16-19,27,29,38H,2-15,20-22H2,1H3/t29-,34+/m1/s1
InChIKeyUYULRDAPYWFIRZ-SJHOIFEDSA-N
MW680.26 g/mol
LogP4.39
Rot. Bonds12

About (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57396100) has the molecular formula C34H44ClF2N3O5S and a molecular weight of 680.26 g/mol. Its IUPAC name is (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID57396100
Molecular FormulaC34H44ClF2N3O5S
Molecular Weight680.26 g/mol
Exact Mass679.27
IUPAC Name(3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESCOCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIInChI=1S/C34H44ClF2N3O5S/c1-44-13-3-4-23-16-24(5-2-10-39-11-14-46(42,43)15-12-39)32(35)25(17-23)21-40(27-6-7-27)33(41)29-20-38-9-8-34(29)28-19-31(37)30(36)18-26(28)22-45-34/h16-19,27,29,38H,2-15,20-22H2,1H3/t29-,34+/m1/s1
InChIKeyUYULRDAPYWFIRZ-SJHOIFEDSA-N
XLogP4.39
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57396100) is (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is COCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1.
What is the InChIKey of (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is UYULRDAPYWFIRZ-SJHOIFEDSA-N. The full InChI is InChI=1S/C34H44ClF2N3O5S/c1-44-13-3-4-23-16-24(5-2-10-39-11-14-46(42,43)15-12-39)32(35)25(17-23)21-40(27-6-7-27)33(41)29-20-38-9-8-34(29)28-19-31(37)30(36)18-26(28)22-45-34/h16-19,27,29,38H,2-15,20-22H2,1H3/t29-,34+/m1/s1.
What are the key properties of (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 680.26 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-N-[[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57396100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).