tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate

C18H20ClN5O3S — CID 88954324

IUPACtert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cnc(NC(=O)Nc2ccc(C#N)c(Cl)c2)s1
InChIInChI=1S/C18H20ClN5O3S/c1-18(2,3)27-17(26)21-7-6-13-10-22-16(28-13)24-15(25)23-12-5-4-11(9-20)14(19)8-12/h4-5,8,10H,6-7H2,1-3H3,(H,21,26)(H2,22,23,24,25)
InChIKeyIXFJVXDSPDPNSI-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate

tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate (PubChem CID 88954324) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate
PubChem CID88954324
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Nametert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cnc(NC(=O)Nc2ccc(C#N)c(Cl)c2)s1
InChIInChI=1S/C18H20ClN5O3S/c1-18(2,3)27-17(26)21-7-6-13-10-22-16(28-13)24-15(25)23-12-5-4-11(9-20)14(19)8-12/h4-5,8,10H,6-7H2,1-3H3,(H,21,26)(H2,22,23,24,25)
InChIKeyIXFJVXDSPDPNSI-UHFFFAOYSA-N
XLogP4.38
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 89382518
tert-butyl N-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]carbamate
CID 86640519
1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 45137695
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea
CID 146254972
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
tert-butyl N-[3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-methylphenyl]carbamate;methane
CID 156752068
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate (CID 88954324) is tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cnc(NC(=O)Nc2ccc(C#N)c(Cl)c2)s1.
What is the InChIKey of tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate?
The InChIKey is IXFJVXDSPDPNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-18(2,3)27-17(26)21-7-6-13-10-22-16(28-13)24-15(25)23-12-5-4-11(9-20)14(19)8-12/h4-5,8,10H,6-7H2,1-3H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate?
tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate has a molecular weight of 421.91 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 88954324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).