(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C23H22ClF2N5O4S — CID 171573506

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC1(Nc2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)CC(F)(F)C1
InChIInChI=1S/C23H22ClF2N5O4S/c1-22(11-23(25,26)12-22)28-21-30-29-19(35-21)14-4-7-18-17(8-14)31(9-13-2-5-15(24)6-3-13)20(32)16(27)10-36(18,33)34/h2-8,16H,9-12,27H2,1H3,(H,28,30)/t16-/m0/s1
InChIKeyUMQVJEZLGDBFAU-INIZCTEOSA-N
MW537.98 g/mol
LogP3.64
Rot. Bonds5

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171573506) has the molecular formula C23H22ClF2N5O4S and a molecular weight of 537.98 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171573506
Molecular FormulaC23H22ClF2N5O4S
Molecular Weight537.98 g/mol
Exact Mass537.10
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC1(Nc2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)CC(F)(F)C1
InChIInChI=1S/C23H22ClF2N5O4S/c1-22(11-23(25,26)12-22)28-21-30-29-19(35-21)14-4-7-18-17(8-14)31(9-13-2-5-15(24)6-3-13)20(32)16(27)10-36(18,33)34/h2-8,16H,9-12,27H2,1H3,(H,28,30)/t16-/m0/s1
InChIKeyUMQVJEZLGDBFAU-INIZCTEOSA-N
XLogP3.64
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.98
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171573506) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC1(Nc2nnc(-c3ccc4c(c3)N(Cc3ccc(Cl)cc3)C(=O)[C@@H](N)CS4(=O)=O)o2)CC(F)(F)C1.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is UMQVJEZLGDBFAU-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClF2N5O4S/c1-22(11-23(25,26)12-22)28-21-30-29-19(35-21)14-4-7-18-17(8-14)31(9-13-2-5-15(24)6-3-13)20(32)16(27)10-36(18,33)34/h2-8,16H,9-12,27H2,1H3,(H,28,30)/t16-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 537.98 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[(3,3-difluoro-1-methylcyclobutyl)amino]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171573506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).