methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide

C29H34N6O3S3 — CID 159081809

IUPACmethane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESC.CC(C)N(c1cccc2cc(-c3ncc(CN4CCC(Oc5cnccn5)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C28H30N6O3S3.CH4/c1-19(2)34(40(35,36)26-7-4-14-38-26)24-6-3-5-20-15-23(32-27(20)24)28-31-16-22(39-28)18-33-12-8-21(9-13-33)37-25-17-29-10-11-30-25;/h3-7,10-11,14-17,19,21,32H,8-9,12-13,18H2,1-2H3;1H4
InChIKeyKAYJZRKCLKKJTG-UHFFFAOYSA-N
MW610.83 g/mol
LogP6.43
Rot. Bonds9

About methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide

methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide (PubChem CID 159081809) has the molecular formula C29H34N6O3S3 and a molecular weight of 610.83 g/mol. Its IUPAC name is methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Namemethane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
PubChem CID159081809
Molecular FormulaC29H34N6O3S3
Molecular Weight610.83 g/mol
Exact Mass610.19
IUPAC Namemethane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESC.CC(C)N(c1cccc2cc(-c3ncc(CN4CCC(Oc5cnccn5)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C28H30N6O3S3.CH4/c1-19(2)34(40(35,36)26-7-4-14-38-26)24-6-3-5-20-15-23(32-27(20)24)28-31-16-22(39-28)18-33-12-8-21(9-13-33)37-25-17-29-10-11-30-25;/h3-7,10-11,14-17,19,21,32H,8-9,12-13,18H2,1-2H3;1H4
InChIKeyKAYJZRKCLKKJTG-UHFFFAOYSA-N
XLogP6.43
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
The IUPAC name of methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide (CID 159081809) is methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide.
What is the SMILES notation for methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
The canonical SMILES for methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide is C.CC(C)N(c1cccc2cc(-c3ncc(CN4CCC(Oc5cnccn5)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
The InChIKey is KAYJZRKCLKKJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S3.CH4/c1-19(2)34(40(35,36)26-7-4-14-38-26)24-6-3-5-20-15-23(32-27(20)24)28-31-16-22(39-28)18-33-12-8-21(9-13-33)37-25-17-29-10-11-30-25;/h3-7,10-11,14-17,19,21,32H,8-9,12-13,18H2,1-2H3;1H4.
What are the key properties of methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide has a molecular weight of 610.83 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-propan-2-yl-N-[2-[5-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 159081809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).