N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide

C21H28N4O2S — CID 175640885

IUPACN-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide
SMILESCn1ccnc1SC1CCC(NC(=O)c2ccc(N3CCOCC3)cc2)CC1
InChIInChI=1S/C21H28N4O2S/c1-24-11-10-22-21(24)28-19-8-4-17(5-9-19)23-20(26)16-2-6-18(7-3-16)25-12-14-27-15-13-25/h2-3,6-7,10-11,17,19H,4-5,8-9,12-15H2,1H3,(H,23,26)
InChIKeyKGTTVBKMMALBST-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.09
Rot. Bonds5

About N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide

N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide (PubChem CID 175640885) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide
PubChem CID175640885
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide
SMILESCn1ccnc1SC1CCC(NC(=O)c2ccc(N3CCOCC3)cc2)CC1
InChIInChI=1S/C21H28N4O2S/c1-24-11-10-22-21(24)28-19-8-4-17(5-9-19)23-20(26)16-2-6-18(7-3-16)25-12-14-27-15-13-25/h2-3,6-7,10-11,17,19H,4-5,8-9,12-15H2,1H3,(H,23,26)
InChIKeyKGTTVBKMMALBST-UHFFFAOYSA-N
XLogP3.09
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide (CID 175640885) is N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide is Cn1ccnc1SC1CCC(NC(=O)c2ccc(N3CCOCC3)cc2)CC1.
What is the InChIKey of N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide?
The InChIKey is KGTTVBKMMALBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-24-11-10-22-21(24)28-19-8-4-17(5-9-19)23-20(26)16-2-6-18(7-3-16)25-12-14-27-15-13-25/h2-3,6-7,10-11,17,19H,4-5,8-9,12-15H2,1H3,(H,23,26).
What are the key properties of N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide?
N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide has a molecular weight of 400.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylimidazol-2-yl)sulfanylcyclohexyl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 175640885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).