ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate

C21H27N7O3S — CID 151056535

IUPACethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)[nH]n3)s2)ccn1
InChIInChI=1S/C21H27N7O3S/c1-5-31-20(30)25-16-10-13(8-9-22-16)6-7-14-12-23-19(32-14)26-18(29)24-17-11-15(27-28-17)21(2,3)4/h8-12H,5-7H2,1-4H3,(H,22,25,30)(H3,23,24,26,27,28,29)
InChIKeyMFGGMNADGUCRRS-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.56
Rot. Bonds7

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

ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 151056535) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
PubChem CID151056535
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Nameethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)[nH]n3)s2)ccn1
InChIInChI=1S/C21H27N7O3S/c1-5-31-20(30)25-16-10-13(8-9-22-16)6-7-14-12-23-19(32-14)26-18(29)24-17-11-15(27-28-17)21(2,3)4/h8-12H,5-7H2,1-4H3,(H,22,25,30)(H3,23,24,26,27,28,29)
InChIKeyMFGGMNADGUCRRS-UHFFFAOYSA-N
XLogP4.56
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate (CID 151056535) is ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)[nH]n3)s2)ccn1.
What is the InChIKey of ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The InChIKey is MFGGMNADGUCRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-5-31-20(30)25-16-10-13(8-9-22-16)6-7-14-12-23-19(32-14)26-18(29)24-17-11-15(27-28-17)21(2,3)4/h8-12H,5-7H2,1-4H3,(H,22,25,30)(H3,23,24,26,27,28,29).
What are the key properties of ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 457.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 151056535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).