4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide

C24H24N6O2S2 — CID 24599696

IUPAC4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1
InChIInChI=1S/C24H24N6O2S2/c1-29-13-10-25-23(29)33-15-21(31)26-17-6-4-16(5-7-17)22(32)27-18-8-9-19-20(14-18)34-24(28-19)30-11-2-3-12-30/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,26,31)(H,27,32)
InChIKeyUXTKOUINYTZDTD-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.61
Rot. Bonds7

About 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide

4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 24599696) has the molecular formula C24H24N6O2S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
PubChem CID24599696
Molecular FormulaC24H24N6O2S2
Molecular Weight492.63 g/mol
Exact Mass492.14
IUPAC Name4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1
InChIInChI=1S/C24H24N6O2S2/c1-29-13-10-25-23(29)33-15-21(31)26-17-6-4-16(5-7-17)22(32)27-18-8-9-19-20(14-18)34-24(28-19)30-11-2-3-12-30/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,26,31)(H,27,32)
InChIKeyUXTKOUINYTZDTD-UHFFFAOYSA-N
XLogP4.61
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599697
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3125635
N-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 118618781
N-(4-methylphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 46261514
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 23905543
N-[2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23879177
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 24648848
N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 16601186
N-(2-methoxy-4-pyridinyl)-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 57412024
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide (CID 24599696) is 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide is Cn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1.
What is the InChIKey of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is UXTKOUINYTZDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S2/c1-29-13-10-25-23(29)33-15-21(31)26-17-6-4-16(5-7-17)22(32)27-18-8-9-19-20(14-18)34-24(28-19)30-11-2-3-12-30/h4-10,13-14H,2-3,11-12,15H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 492.63 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 24599696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).