1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane

C33H50ClFN4O5S — CID 156883846

IUPAC1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane
SMILESCC1CCCCC1.COC1CCCC1Cc1cccc(Cl)c1.O=CC(CC1CC2(CCN(S)CC2)NC1=O)NC(=O)N(F)C=O
InChIInChI=1S/C13H17ClO.C13H19FN4O4S.C7H14/c1-15-13-7-3-5-11(13)8-10-4-2-6-12(14)9-10;14-18(8-20)12(22)15-10(7-19)5-9-6-13(16-11(9)21)1-3-17(23)4-2-13;1-7-5-3-2-4-6-7/h2,4,6,9,11,13H,3,5,7-8H2,1H3;7-10,23H,1-6H2,(H,15,22)(H,16,21);7H,2-6H2,1H3
InChIKeyIQMJGAWLROAHRO-UHFFFAOYSA-N
MW669.30 g/mol
LogP6.10
Rot. Bonds8

About 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane

1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane (PubChem CID 156883846) has the molecular formula C33H50ClFN4O5S and a molecular weight of 669.30 g/mol. Its IUPAC name is 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane.

Molecular Properties

Compound Name1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane
PubChem CID156883846
Molecular FormulaC33H50ClFN4O5S
Molecular Weight669.30 g/mol
Exact Mass668.32
IUPAC Name1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane
SMILESCC1CCCCC1.COC1CCCC1Cc1cccc(Cl)c1.O=CC(CC1CC2(CCN(S)CC2)NC1=O)NC(=O)N(F)C=O
InChIInChI=1S/C13H17ClO.C13H19FN4O4S.C7H14/c1-15-13-7-3-5-11(13)8-10-4-2-6-12(14)9-10;14-18(8-20)12(22)15-10(7-19)5-9-6-13(16-11(9)21)1-3-17(23)4-2-13;1-7-5-3-2-4-6-7/h2,4,6,9,11,13H,3,5,7-8H2,1H3;7-10,23H,1-6H2,(H,15,22)(H,16,21);7H,2-6H2,1H3
InChIKeyIQMJGAWLROAHRO-UHFFFAOYSA-N
XLogP6.10
TPSA108.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.30
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane?
The IUPAC name of 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane (CID 156883846) is 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane.
What is the SMILES notation for 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane?
The canonical SMILES for 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane is CC1CCCCC1.COC1CCCC1Cc1cccc(Cl)c1.O=CC(CC1CC2(CCN(S)CC2)NC1=O)NC(=O)N(F)C=O.
What is the InChIKey of 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane?
The InChIKey is IQMJGAWLROAHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO.C13H19FN4O4S.C7H14/c1-15-13-7-3-5-11(13)8-10-4-2-6-12(14)9-10;14-18(8-20)12(22)15-10(7-19)5-9-6-13(16-11(9)21)1-3-17(23)4-2-13;1-7-5-3-2-4-6-7/h2,4,6,9,11,13H,3,5,7-8H2,1H3;7-10,23H,1-6H2,(H,15,22)(H,16,21);7H,2-6H2,1H3.
What are the key properties of 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane?
1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane has a molecular weight of 669.30 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2-methoxycyclopentyl)methyl]benzene;N-fluoro-N-[[1-oxo-3-(2-oxo-8-sulfanyl-1,8-diazaspiro[4.5]decan-3-yl)propan-2-yl]carbamoyl]formamide;methylcyclohexane is sourced from PubChem (CID 156883846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).