N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)

C31H35F6N5O7S3 — CID 87460712

IUPACN-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCN(CC5CCCO5)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N5O3S3.2C2HF3O2/c1-2-32(38(33,34)25-9-5-15-36-25)24-8-3-6-20-16-23(29-26(20)24)27-28-17-22(37-27)19-31-12-10-30(11-13-31)18-21-7-4-14-35-21;2*3-2(4,5)1(6)7/h3,5-6,8-9,15-17,21,29H,2,4,7,10-14,18-19H2,1H3;2*(H,6,7)
InChIKeyWSVQKLMRYGZBSO-UHFFFAOYSA-N
MW799.84 g/mol
LogP6.13
Rot. Bonds9

About N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)

N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87460712) has the molecular formula C31H35F6N5O7S3 and a molecular weight of 799.84 g/mol. Its IUPAC name is N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87460712
Molecular FormulaC31H35F6N5O7S3
Molecular Weight799.84 g/mol
Exact Mass799.16
IUPAC NameN-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCN(CC5CCCO5)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N5O3S3.2C2HF3O2/c1-2-32(38(33,34)25-9-5-15-36-25)24-8-3-6-20-16-23(29-26(20)24)27-28-17-22(37-27)19-31-12-10-30(11-13-31)18-21-7-4-14-35-21;2*3-2(4,5)1(6)7/h3,5-6,8-9,15-17,21,29H,2,4,7,10-14,18-19H2,1H3;2*(H,6,7)
InChIKeyWSVQKLMRYGZBSO-UHFFFAOYSA-N
XLogP6.13
TPSA156.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.84
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 87460712) is N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) is CCN(c1cccc2cc(-c3ncc(CN4CCN(CC5CCCO5)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WSVQKLMRYGZBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S3.2C2HF3O2/c1-2-32(38(33,34)25-9-5-15-36-25)24-8-3-6-20-16-23(29-26(20)24)27-28-17-22(37-27)19-31-12-10-30(11-13-31)18-21-7-4-14-35-21;2*3-2(4,5)1(6)7/h3,5-6,8-9,15-17,21,29H,2,4,7,10-14,18-19H2,1H3;2*(H,6,7).
What are the key properties of N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 799.84 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87460712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).