tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate

C19H27N5O2S — CID 111884901

IUPACtert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H27N5O2S/c1-19(2,3)26-18(25)22-11-10-21-17(20-4)23-12-16-24-15(13-27-16)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,22,25)(H2,20,21,23)
InChIKeyWTWDQQVFPZKUMM-UHFFFAOYSA-N
MW389.53 g/mol
LogP3.00
Rot. Bonds6

About tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111884901) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111884901
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H27N5O2S/c1-19(2,3)26-18(25)22-11-10-21-17(20-4)23-12-16-24-15(13-27-16)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,22,25)(H2,20,21,23)
InChIKeyWTWDQQVFPZKUMM-UHFFFAOYSA-N
XLogP3.00
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-Phenyl-thiazol-2-yl)-piperazine-1-carboxylic acid dimethylamide
CID 778223
N-benzyl-N'-(4-phenyl-1,3-thiazol-2-yl)oxamide
CID 1830730
(S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572289
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboxamide
CID 92131180
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-1-carboxamide
CID 118514488
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azepane-1-carboxamide
CID 118514531
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 118524336
propan-2-yl N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 144959111
Ethyl 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-piperazinecarboxylate
CID 725112
N-cyclohexyl-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 1447362
4-(4-Phenyl-thiazol-2-yl)-piperazine-1-carbothioic acid (3-methoxy-propyl)-amide
CID 3223633
Ethyl 4-[2-[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate
CID 5235407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate (CID 111884901) is tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1nc(-c2ccccc2)cs1.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is WTWDQQVFPZKUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-19(2,3)26-18(25)22-11-10-21-17(20-4)23-12-16-24-15(13-27-16)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,22,25)(H2,20,21,23).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 389.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111884901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).