N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide

C25H36N4O4S — CID 170638509

IUPACN-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
SMILESCn1ncc2cc(C3CCC(OC[C@@H]4CN(C(=O)C5CC5)CC[C@@H]4NS(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C25H36N4O4S/c1-28-24-10-7-19(13-20(24)14-26-28)17-5-8-22(9-6-17)33-16-21-15-29(25(30)18-3-4-18)12-11-23(21)27-34(2,31)32/h7,10,13-14,17-18,21-23,27H,3-6,8-9,11-12,15-16H2,1-2H3/t17?,21-,22?,23-/m0/s1
InChIKeyQSVCJVQQJILRJI-PLISQRNSSA-N
MW488.65 g/mol
LogP2.79
Rot. Bonds7

About N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide

N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide (PubChem CID 170638509) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
PubChem CID170638509
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC NameN-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
SMILESCn1ncc2cc(C3CCC(OC[C@@H]4CN(C(=O)C5CC5)CC[C@@H]4NS(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C25H36N4O4S/c1-28-24-10-7-19(13-20(24)14-26-28)17-5-8-22(9-6-17)33-16-21-15-29(25(30)18-3-4-18)12-11-23(21)27-34(2,31)32/h7,10,13-14,17-18,21-23,27H,3-6,8-9,11-12,15-16H2,1-2H3/t17?,21-,22?,23-/m0/s1
InChIKeyQSVCJVQQJILRJI-PLISQRNSSA-N
XLogP2.79
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide (CID 170638509) is N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide is Cn1ncc2cc(C3CCC(OC[C@@H]4CN(C(=O)C5CC5)CC[C@@H]4NS(C)(=O)=O)CC3)ccc21.
What is the InChIKey of N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is QSVCJVQQJILRJI-PLISQRNSSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-28-24-10-7-19(13-20(24)14-26-28)17-5-8-22(9-6-17)33-16-21-15-29(25(30)18-3-4-18)12-11-23(21)27-34(2,31)32/h7,10,13-14,17-18,21-23,27H,3-6,8-9,11-12,15-16H2,1-2H3/t17?,21-,22?,23-/m0/s1.
What are the key properties of N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide?
N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 488.65 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 170638509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).