2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide

C27H26N4O3S2 — CID 118618782

IUPAC2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESC#CCOc1ccc(-c2ccc(NC(=O)c3cc4sc(NCCN5CCOCC5)nc4s3)cc2)cc1
InChIInChI=1S/C27H26N4O3S2/c1-2-15-34-22-9-5-20(6-10-22)19-3-7-21(8-4-19)29-25(32)23-18-24-26(35-23)30-27(36-24)28-11-12-31-13-16-33-17-14-31/h1,3-10,18H,11-17H2,(H,28,30)(H,29,32)
InChIKeyPRRVOEBKNBRLMS-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.03
Rot. Bonds9

About 2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide

2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 118618782) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID118618782
Molecular FormulaC27H26N4O3S2
Molecular Weight518.66 g/mol
Exact Mass518.14
IUPAC Name2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESC#CCOc1ccc(-c2ccc(NC(=O)c3cc4sc(NCCN5CCOCC5)nc4s3)cc2)cc1
InChIInChI=1S/C27H26N4O3S2/c1-2-15-34-22-9-5-20(6-10-22)19-3-7-21(8-4-19)29-25(32)23-18-24-26(35-23)30-27(36-24)28-11-12-31-13-16-33-17-14-31/h1,3-10,18H,11-17H2,(H,28,30)(H,29,32)
InChIKeyPRRVOEBKNBRLMS-UHFFFAOYSA-N
XLogP5.03
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 164705833
CID 118618634
CID 118618634
CID 118618833
CID 118618833
CID 140783690
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CID 140783696
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CID 155310942
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CID 20889781
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CID 47034269

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of 2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 118618782) is 2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for 2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide is C#CCOc1ccc(-c2ccc(NC(=O)c3cc4sc(NCCN5CCOCC5)nc4s3)cc2)cc1.
What is the InChIKey of 2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is PRRVOEBKNBRLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-2-15-34-22-9-5-20(6-10-22)19-3-7-21(8-4-19)29-25(32)23-18-24-26(35-23)30-27(36-24)28-11-12-31-13-16-33-17-14-31/h1,3-10,18H,11-17H2,(H,28,30)(H,29,32).
What are the key properties of 2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?
2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethylamino)-N-[4-(4-prop-2-ynoxyphenyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 118618782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).