[5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

C20H21ClN6O3S2 — CID 122509091

IUPAC[5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(c1ccc(Cl)s1)c1cc(C2CN(C(=O)N3CCOCC3)C2)nn1C(=O)c1cscn1
InChIInChI=1S/C20H21ClN6O3S2/c1-24(18-3-2-16(21)32-18)17-8-14(23-27(17)19(28)15-11-31-12-22-15)13-9-26(10-13)20(29)25-4-6-30-7-5-25/h2-3,8,11-13H,4-7,9-10H2,1H3
InChIKeyIFTHODSQQOCCTE-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.36
Rot. Bonds4

About [5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone

[5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 122509091) has the molecular formula C20H21ClN6O3S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID122509091
Molecular FormulaC20H21ClN6O3S2
Molecular Weight493.01 g/mol
Exact Mass492.08
IUPAC Name[5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(c1ccc(Cl)s1)c1cc(C2CN(C(=O)N3CCOCC3)C2)nn1C(=O)c1cscn1
InChIInChI=1S/C20H21ClN6O3S2/c1-24(18-3-2-16(21)32-18)17-8-14(23-27(17)19(28)15-11-31-12-22-15)13-9-26(10-13)20(29)25-4-6-30-7-5-25/h2-3,8,11-13H,4-7,9-10H2,1H3
InChIKeyIFTHODSQQOCCTE-UHFFFAOYSA-N
XLogP3.36
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone (CID 122509091) is [5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is CN(c1ccc(Cl)s1)c1cc(C2CN(C(=O)N3CCOCC3)C2)nn1C(=O)c1cscn1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is IFTHODSQQOCCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3S2/c1-24(18-3-2-16(21)32-18)17-8-14(23-27(17)19(28)15-11-31-12-22-15)13-9-26(10-13)20(29)25-4-6-30-7-5-25/h2-3,8,11-13H,4-7,9-10H2,1H3.
What are the key properties of [5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone?
[5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 493.01 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 122509091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).