tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate

C22H31N5O3S — CID 69284440

IUPACtert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate
SMILESCc1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)ccc2C(N)=O)sn1
InChIInChI=1S/C22H31N5O3S/c1-13-11-19(31-27-13)25-18-12-14(9-10-15(18)20(23)28)24-16-7-5-6-8-17(16)26-21(29)30-22(2,3)4/h9-12,16-17,24-25H,5-8H2,1-4H3,(H2,23,28)(H,26,29)/t16-,17+/m1/s1
InChIKeyOQCUQMSCDNKNIT-SJORKVTESA-N
MW445.59 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate (PubChem CID 69284440) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate
PubChem CID69284440
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Nametert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate
SMILESCc1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)ccc2C(N)=O)sn1
InChIInChI=1S/C22H31N5O3S/c1-13-11-19(31-27-13)25-18-12-14(9-10-15(18)20(23)28)24-16-7-5-6-8-17(16)26-21(29)30-22(2,3)4/h9-12,16-17,24-25H,5-8H2,1-4H3,(H2,23,28)(H,26,29)/t16-,17+/m1/s1
InChIKeyOQCUQMSCDNKNIT-SJORKVTESA-N
XLogP4.54
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(6-methyl-2-pyridinyl)amino]benzamide;2-bromo-4-fluorobenzonitrile;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(6-methyl-2-pyridinyl)amino]anilino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[4-cyano-3-[(6-methyl-2-pyridinyl)amino]anilino]cyclohexyl]carbamate;4-fluoro-2-[(6-methyl-2-pyridinyl)amino]benzonitrile;6-methylpyridin-2-amine
CID 159577217
4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide
CID 71523126
tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 163456540
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
CID 134843665
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylpyrazol-4-yl)amino]benzamide
CID 57334335
tert-butyl N-[(1S,2R)-2-[(5-methyl-1H-pyrazol-3-yl)amino]cyclohexyl]carbamate
CID 175178885
tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 59199793
tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-(3,5-dimethylanilino)pyridazin-3-yl]amino]cyclohexyl]carbamate;6-chloro-4-(3,5-dimethylanilino)pyridazine-3-carboxamide
CID 160999101
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
CID 72705802
tert-butyl N-[(1R,2R)-2-[[6-carbamoyl-5-[(6-ethoxy-2-pyridinyl)amino]pyridazin-3-yl]amino]cyclohexyl]carbamate
CID 142769615

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate (CID 69284440) is tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate is Cc1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)ccc2C(N)=O)sn1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate?
The InChIKey is OQCUQMSCDNKNIT-SJORKVTESA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-13-11-19(31-27-13)25-18-12-14(9-10-15(18)20(23)28)24-16-7-5-6-8-17(16)26-21(29)30-22(2,3)4/h9-12,16-17,24-25H,5-8H2,1-4H3,(H2,23,28)(H,26,29)/t16-,17+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate has a molecular weight of 445.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[4-carbamoyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]cyclohexyl]carbamate is sourced from PubChem (CID 69284440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).