tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate

C20H28ClN5O4 — CID 140663324

IUPACtert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate
SMILESCc1oc(-c2cnc(Cl)cc2NC(C)C)nc1C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClN5O4/c1-11(2)25-14-9-15(21)24-10-13(14)18-26-16(12(3)29-18)17(27)22-7-8-23-19(28)30-20(4,5)6/h9-11H,7-8H2,1-6H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyHZTUKQVFANHQLV-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.77
Rot. Bonds7

About tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate (PubChem CID 140663324) has the molecular formula C20H28ClN5O4 and a molecular weight of 437.93 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate
PubChem CID140663324
Molecular FormulaC20H28ClN5O4
Molecular Weight437.93 g/mol
Exact Mass437.18
IUPAC Nametert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate
SMILESCc1oc(-c2cnc(Cl)cc2NC(C)C)nc1C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClN5O4/c1-11(2)25-14-9-15(21)24-10-13(14)18-26-16(12(3)29-18)17(27)22-7-8-23-19(28)30-20(4,5)6/h9-11H,7-8H2,1-6H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyHZTUKQVFANHQLV-UHFFFAOYSA-N
XLogP3.77
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate (CID 140663324) is tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate is Cc1oc(-c2cnc(Cl)cc2NC(C)C)nc1C(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate?
The InChIKey is HZTUKQVFANHQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O4/c1-11(2)25-14-9-15(21)24-10-13(14)18-26-16(12(3)29-18)17(27)22-7-8-23-19(28)30-20(4,5)6/h9-11H,7-8H2,1-6H3,(H,22,27)(H,23,28)(H,24,25).
What are the key properties of tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate has a molecular weight of 437.93 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 140663324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).