1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea

C24H34N4OS — CID 172991630

IUPAC1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea
SMILESCN(C)C(=O)NC1CCC(CCN2CCN3c4cccc5scc(c45)C[C@@H]3C2)CC1
InChIInChI=1S/C24H34N4OS/c1-26(2)24(29)25-19-8-6-17(7-9-19)10-11-27-12-13-28-20(15-27)14-18-16-30-22-5-3-4-21(28)23(18)22/h3-5,16-17,19-20H,6-15H2,1-2H3,(H,25,29)/t17?,19?,20-/m1/s1
InChIKeyNREVQZDRWLMTPD-LYBXBRPPSA-N
MW426.63 g/mol
LogP4.17
Rot. Bonds4

About 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea

1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea (PubChem CID 172991630) has the molecular formula C24H34N4OS and a molecular weight of 426.63 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea
PubChem CID172991630
Molecular FormulaC24H34N4OS
Molecular Weight426.63 g/mol
Exact Mass426.25
IUPAC Name1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea
SMILESCN(C)C(=O)NC1CCC(CCN2CCN3c4cccc5scc(c45)C[C@@H]3C2)CC1
InChIInChI=1S/C24H34N4OS/c1-26(2)24(29)25-19-8-6-17(7-9-19)10-11-27-12-13-28-20(15-27)14-18-16-30-22-5-3-4-21(28)23(18)22/h3-5,16-17,19-20H,6-15H2,1-2H3,(H,25,29)/t17?,19?,20-/m1/s1
InChIKeyNREVQZDRWLMTPD-LYBXBRPPSA-N
XLogP4.17
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea with MolForge

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Related Compounds

3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 156704364
3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 156704261
3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea
CID 156734219
3-[4-[2-[4-(2,3-dichlorophenyl)-4,8-diazaspiro[2.6]nonan-8-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 156704357
5-[(3-cyclohexa-1,5-dien-1-ylphenyl)methyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
CID 175626119
3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 154663132
[4-[2-[4-(1-benzothiophen-7-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamic acid
CID 170434119
1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 169009082
N-[4-[2-[4-(2-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 175603643
3-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 56592251
3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea
CID 58264470
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea (CID 172991630) is 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea is CN(C)C(=O)NC1CCC(CCN2CCN3c4cccc5scc(c45)C[C@@H]3C2)CC1.
What is the InChIKey of 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea?
The InChIKey is NREVQZDRWLMTPD-LYBXBRPPSA-N. The full InChI is InChI=1S/C24H34N4OS/c1-26(2)24(29)25-19-8-6-17(7-9-19)10-11-27-12-13-28-20(15-27)14-18-16-30-22-5-3-4-21(28)23(18)22/h3-5,16-17,19-20H,6-15H2,1-2H3,(H,25,29)/t17?,19?,20-/m1/s1.
What are the key properties of 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea?
1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea has a molecular weight of 426.63 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea is sourced from PubChem (CID 172991630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).