2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide

C26H31N5O3S — CID 117084994

IUPAC2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
SMILESCN1CCN(C(=O)c2ccc(-c3nc4ccc(C(=O)NCCN5CCOCC5)cc4s3)cc2)CC1
InChIInChI=1S/C26H31N5O3S/c1-29-10-12-31(13-11-29)26(33)20-4-2-19(3-5-20)25-28-22-7-6-21(18-23(22)35-25)24(32)27-8-9-30-14-16-34-17-15-30/h2-7,18H,8-17H2,1H3,(H,27,32)
InChIKeyMODYMLBICIMSIU-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.41
Rot. Bonds6

About 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide

2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 117084994) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID117084994
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
SMILESCN1CCN(C(=O)c2ccc(-c3nc4ccc(C(=O)NCCN5CCOCC5)cc4s3)cc2)CC1
InChIInChI=1S/C26H31N5O3S/c1-29-10-12-31(13-11-29)26(33)20-4-2-19(3-5-20)25-28-22-7-6-21(18-23(22)35-25)24(32)27-8-9-30-14-16-34-17-15-30/h2-7,18H,8-17H2,1H3,(H,27,32)
InChIKeyMODYMLBICIMSIU-UHFFFAOYSA-N
XLogP2.41
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

N-(2-morpholin-4-ylethyl)-2-thiophen-2-yl-1,3-benzothiazole-6-carboxamide
CID 117086819
2-amino-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 60636910
N-(2-morpholin-4-ylethyl)-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088236
2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 117092331
(Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863157
2-(4-acetylpiperazine-1-carbonyl)-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 109083708
2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide
CID 20889662
2-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzothiazole-6-carboxamide
CID 117093864
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-(4-propylpiperazin-1-yl)methanone
CID 20889798
6-methyl-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide
CID 142825868
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 20889779

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide (CID 117084994) is 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide is CN1CCN(C(=O)c2ccc(-c3nc4ccc(C(=O)NCCN5CCOCC5)cc4s3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is MODYMLBICIMSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-29-10-12-31(13-11-29)26(33)20-4-2-19(3-5-20)25-28-22-7-6-21(18-23(22)35-25)24(32)27-8-9-30-14-16-34-17-15-30/h2-7,18H,8-17H2,1H3,(H,27,32).
What are the key properties of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide?
2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117084994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).