N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide

C26H31N5O4S3 — CID 67487249

IUPACN-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide
SMILESCCOC(C)N(c1cccc2cc(-c3ncc(CN4CCN(C(C)=O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C26H31N5O4S3/c1-4-35-19(3)31(38(33,34)24-9-6-14-36-24)23-8-5-7-20-15-22(28-25(20)23)26-27-16-21(37-26)17-29-10-12-30(13-11-29)18(2)32/h5-9,14-16,19,28H,4,10-13,17H2,1-3H3
InChIKeyLWXCXYJVYNPFGE-UHFFFAOYSA-N
MW573.77 g/mol
LogP4.59
Rot. Bonds9

About N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide

N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide (PubChem CID 67487249) has the molecular formula C26H31N5O4S3 and a molecular weight of 573.77 g/mol. Its IUPAC name is N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide
PubChem CID67487249
Molecular FormulaC26H31N5O4S3
Molecular Weight573.77 g/mol
Exact Mass573.15
IUPAC NameN-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide
SMILESCCOC(C)N(c1cccc2cc(-c3ncc(CN4CCN(C(C)=O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C26H31N5O4S3/c1-4-35-19(3)31(38(33,34)24-9-6-14-36-24)23-8-5-7-20-15-22(28-25(20)23)26-27-16-21(37-26)17-29-10-12-30(13-11-29)18(2)32/h5-9,14-16,19,28H,4,10-13,17H2,1-3H3
InChIKeyLWXCXYJVYNPFGE-UHFFFAOYSA-N
XLogP4.59
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.77
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
CID 59136133
[4-[[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazin-1-yl] butanoate
CID 57476121
ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
CID 59136135
N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
CID 59135782
1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxamide
CID 57476070
N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 67487516
N-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59136124
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
N-ethyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135728
N-propan-2-yl-N-[2-[5-[(3-pyridin-2-ylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135996
N-methyl-N-[2-[5-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59136075
N-[2-[5-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
CID 59135888

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide (CID 67487249) is N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide is CCOC(C)N(c1cccc2cc(-c3ncc(CN4CCN(C(C)=O)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide?
The InChIKey is LWXCXYJVYNPFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S3/c1-4-35-19(3)31(38(33,34)24-9-6-14-36-24)23-8-5-7-20-15-22(28-25(20)23)26-27-16-21(37-26)17-29-10-12-30(13-11-29)18(2)32/h5-9,14-16,19,28H,4,10-13,17H2,1-3H3.
What are the key properties of N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide?
N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide has a molecular weight of 573.77 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 67487249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).