propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

About propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 167262783) has the molecular formula C28H41N5O5S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Name	propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
PubChem CID	167262783
Molecular Formula	C28H41N5O5S2
Molecular Weight	591.80 g/mol
Exact Mass	591.25
IUPAC Name	propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILES	CCNC(O)c1cc2cc(-c3cnc(C4CCC(NC(=O)OC(C)C)CC4)s3)c(S(=O)(=O)NC(C)(C)C)cc2[nH]1
InChI	InChI=1S/C28H41N5O5S2/c1-7-29-25(34)22-13-18-12-20(24(14-21(18)32-22)40(36,37)33-28(4,5)6)23-15-30-26(39-23)17-8-10-19(11-9-17)31-27(35)38-16(2)3/h12-17,19,25,29,32-34H,7-11H2,1-6H3,(H,31,35)
InChIKey	JZOMQBSPWCHSKR-UHFFFAOYSA-N
XLogP	5.13
TPSA	145.44 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 167262783) is propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CCNC(O)c1cc2cc(-c3cnc(C4CCC(NC(=O)OC(C)C)CC4)s3)c(S(=O)(=O)NC(C)(C)C)cc2[nH]1.

What is the InChIKey of propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The InChIKey is JZOMQBSPWCHSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O5S2/c1-7-29-25(34)22-13-18-12-20(24(14-21(18)32-22)40(36,37)33-28(4,5)6)23-15-30-26(39-23)17-8-10-19(11-9-17)31-27(35)38-16(2)3/h12-17,19,25,29,32-34H,7-11H2,1-6H3,(H,31,35).

What are the key properties of propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 591.80 g/mol, XLogP of 5.13, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 167262783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).