(7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide

C21H29F2N5O2S — CID 144883514

IUPAC(7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide
SMILESCC[C@@H]1CCCCN(Cc2cc(F)c(N3CCC(n4cnnc4)CC3)cc2F)S1(=O)=O
InChIInChI=1S/C21H29F2N5O2S/c1-2-18-5-3-4-8-28(31(18,29)30)13-16-11-20(23)21(12-19(16)22)26-9-6-17(7-10-26)27-14-24-25-15-27/h11-12,14-15,17-18H,2-10,13H2,1H3/t18-/m1/s1
InChIKeyOAQBOTGPYPJGHJ-GOSISDBHSA-N
MW453.56 g/mol
LogP3.49
Rot. Bonds5

About (7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide

(7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide (PubChem CID 144883514) has the molecular formula C21H29F2N5O2S and a molecular weight of 453.56 g/mol. Its IUPAC name is (7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide.

Molecular Properties

Compound Name(7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide
PubChem CID144883514
Molecular FormulaC21H29F2N5O2S
Molecular Weight453.56 g/mol
Exact Mass453.20
IUPAC Name(7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide
SMILESCC[C@@H]1CCCCN(Cc2cc(F)c(N3CCC(n4cnnc4)CC3)cc2F)S1(=O)=O
InChIInChI=1S/C21H29F2N5O2S/c1-2-18-5-3-4-8-28(31(18,29)30)13-16-11-20(23)21(12-19(16)22)26-9-6-17(7-10-26)27-14-24-25-15-27/h11-12,14-15,17-18H,2-10,13H2,1H3/t18-/m1/s1
InChIKeyOAQBOTGPYPJGHJ-GOSISDBHSA-N
XLogP3.49
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide?
The IUPAC name of (7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide (CID 144883514) is (7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide.
What is the SMILES notation for (7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide?
The canonical SMILES for (7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide is CC[C@@H]1CCCCN(Cc2cc(F)c(N3CCC(n4cnnc4)CC3)cc2F)S1(=O)=O.
What is the InChIKey of (7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide?
The InChIKey is OAQBOTGPYPJGHJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29F2N5O2S/c1-2-18-5-3-4-8-28(31(18,29)30)13-16-11-20(23)21(12-19(16)22)26-9-6-17(7-10-26)27-14-24-25-15-27/h11-12,14-15,17-18H,2-10,13H2,1H3/t18-/m1/s1.
What are the key properties of (7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide?
(7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide has a molecular weight of 453.56 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-7-ethylthiazepane 1,1-dioxide is sourced from PubChem (CID 144883514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).