N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide

C33H33N5O2S2 — CID 4646303

IUPACN-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(SCC(=O)NC(c5ccccc5)c5ccccc5)ncnc4c23)CO1
InChIInChI=1S/C33H33N5O2S2/c1-33(2)17-23-24(18-40-33)30(38-15-9-10-16-38)37-31-26(23)28-29(42-31)32(35-20-34-28)41-19-25(39)36-27(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,20,27H,9-10,15-19H2,1-2H3,(H,36,39)
InChIKeySLQKROAFSFFJNL-UHFFFAOYSA-N
MW595.79 g/mol
LogP6.69
Rot. Bonds7

About N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide

N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide (PubChem CID 4646303) has the molecular formula C33H33N5O2S2 and a molecular weight of 595.79 g/mol. Its IUPAC name is N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide
PubChem CID4646303
Molecular FormulaC33H33N5O2S2
Molecular Weight595.79 g/mol
Exact Mass595.21
IUPAC NameN-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(SCC(=O)NC(c5ccccc5)c5ccccc5)ncnc4c23)CO1
InChIInChI=1S/C33H33N5O2S2/c1-33(2)17-23-24(18-40-33)30(38-15-9-10-16-38)37-31-26(23)28-29(42-31)32(35-20-34-28)41-19-25(39)36-27(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,20,27H,9-10,15-19H2,1-2H3,(H,36,39)
InChIKeySLQKROAFSFFJNL-UHFFFAOYSA-N
XLogP6.69
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide?
The IUPAC name of N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide (CID 4646303) is N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide is CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(SCC(=O)NC(c5ccccc5)c5ccccc5)ncnc4c23)CO1.
What is the InChIKey of N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide?
The InChIKey is SLQKROAFSFFJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2S2/c1-33(2)17-23-24(18-40-33)30(38-15-9-10-16-38)37-31-26(23)28-29(42-31)32(35-20-34-28)41-19-25(39)36-27(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,20,27H,9-10,15-19H2,1-2H3,(H,36,39).
What are the key properties of N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide?
N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide has a molecular weight of 595.79 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide is sourced from PubChem (CID 4646303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).