N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide

C28H32ClN3O3S — CID 58124891

IUPACN-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide
SMILESCOc1cc2c(cc1NC(=O)CCl)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCC3
InChIInChI=1S/C28H32ClN3O3S/c1-28(2,3)32-11-6-5-8-18-24(22-9-7-13-36-22)25-19-15-20(30-23(33)16-29)21(35-4)14-17(19)10-12-31(25)26(18)27(32)34/h7,9,13-15H,5-6,8,10-12,16H2,1-4H3,(H,30,33)
InChIKeyZFHPOBWCJGIOIW-UHFFFAOYSA-N
MW526.10 g/mol
LogP6.20
Rot. Bonds4

About N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide

N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide (PubChem CID 58124891) has the molecular formula C28H32ClN3O3S and a molecular weight of 526.10 g/mol. Its IUPAC name is N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide
PubChem CID58124891
Molecular FormulaC28H32ClN3O3S
Molecular Weight526.10 g/mol
Exact Mass525.19
IUPAC NameN-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide
SMILESCOc1cc2c(cc1NC(=O)CCl)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCC3
InChIInChI=1S/C28H32ClN3O3S/c1-28(2,3)32-11-6-5-8-18-24(22-9-7-13-36-22)25-19-15-20(30-23(33)16-29)21(35-4)14-17(19)10-12-31(25)26(18)27(32)34/h7,9,13-15H,5-6,8,10-12,16H2,1-4H3,(H,30,33)
InChIKeyZFHPOBWCJGIOIW-UHFFFAOYSA-N
XLogP6.20
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.10
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide?
The IUPAC name of N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide (CID 58124891) is N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide.
What is the SMILES notation for N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide?
The canonical SMILES for N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide is COc1cc2c(cc1NC(=O)CCl)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCCC3.
What is the InChIKey of N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide?
The InChIKey is ZFHPOBWCJGIOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3S/c1-28(2,3)32-11-6-5-8-18-24(22-9-7-13-36-22)25-19-15-20(30-23(33)16-29)21(35-4)14-17(19)10-12-31(25)26(18)27(32)34/h7,9,13-15H,5-6,8,10-12,16H2,1-4H3,(H,30,33).
What are the key properties of N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide?
N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide has a molecular weight of 526.10 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide is sourced from PubChem (CID 58124891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).