N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide

C29H29ClN6O3S2 — CID 11422112

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCSCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C29H29ClN6O3S2/c1-35-11-10-31-27(35)19-2-4-20(5-3-19)28(38)33-24-8-7-22(41-18-26(37)36-12-14-40-15-13-36)16-23(24)29(39)34-25-9-6-21(30)17-32-25/h2-9,16-17H,10-15,18H2,1H3,(H,33,38)(H,32,34,39)
InChIKeyKSIMTHQWSJEWJI-UHFFFAOYSA-N
MW609.18 g/mol
LogP4.60
Rot. Bonds8

About N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide (PubChem CID 11422112) has the molecular formula C29H29ClN6O3S2 and a molecular weight of 609.18 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide
PubChem CID11422112
Molecular FormulaC29H29ClN6O3S2
Molecular Weight609.18 g/mol
Exact Mass608.14
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCSCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C29H29ClN6O3S2/c1-35-11-10-31-27(35)19-2-4-20(5-3-19)28(38)33-24-8-7-22(41-18-26(37)36-12-14-40-15-13-36)16-23(24)29(39)34-25-9-6-21(30)17-32-25/h2-9,16-17H,10-15,18H2,1H3,(H,33,38)(H,32,34,39)
InChIKeyKSIMTHQWSJEWJI-UHFFFAOYSA-N
XLogP4.60
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.18
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide (CID 11422112) is N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide is CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCSCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide?
The InChIKey is KSIMTHQWSJEWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3S2/c1-35-11-10-31-27(35)19-2-4-20(5-3-19)28(38)33-24-8-7-22(41-18-26(37)36-12-14-40-15-13-36)16-23(24)29(39)34-25-9-6-21(30)17-32-25/h2-9,16-17H,10-15,18H2,1H3,(H,33,38)(H,32,34,39).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide has a molecular weight of 609.18 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 11422112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).