2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide

C26H33N5O4S2 — CID 89223151

IUPAC2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide
SMILESC=C(/C=C\C=C(/N)Nc1sc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)cc1C(N)=O)CN1CCOCC1
InChIInChI=1S/C26H33N5O4S2/c1-19(18-30-9-13-35-14-10-30)3-2-4-24(27)29-26-22(25(28)32)17-23(36-26)20-5-7-21(8-6-20)31-11-15-37(33,34)16-12-31/h2-8,17,29H,1,9-16,18,27H2,(H2,28,32)/b3-2-,24-4+
InChIKeyZGGWCQIGJVMVJW-XYTLTBOKSA-N
MW543.72 g/mol
LogP2.41
Rot. Bonds9

About 2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide

2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide (PubChem CID 89223151) has the molecular formula C26H33N5O4S2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide
PubChem CID89223151
Molecular FormulaC26H33N5O4S2
Molecular Weight543.72 g/mol
Exact Mass543.20
IUPAC Name2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide
SMILESC=C(/C=C\C=C(/N)Nc1sc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)cc1C(N)=O)CN1CCOCC1
InChIInChI=1S/C26H33N5O4S2/c1-19(18-30-9-13-35-14-10-30)3-2-4-24(27)29-26-22(25(28)32)17-23(36-26)20-5-7-21(8-6-20)31-11-15-37(33,34)16-12-31/h2-8,17,29H,1,9-16,18,27H2,(H2,28,32)/b3-2-,24-4+
InChIKeyZGGWCQIGJVMVJW-XYTLTBOKSA-N
XLogP2.41
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide (CID 89223151) is 2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide is C=C(/C=C\C=C(/N)Nc1sc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)cc1C(N)=O)CN1CCOCC1.
What is the InChIKey of 2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is ZGGWCQIGJVMVJW-XYTLTBOKSA-N. The full InChI is InChI=1S/C26H33N5O4S2/c1-19(18-30-9-13-35-14-10-30)3-2-4-24(27)29-26-22(25(28)32)17-23(36-26)20-5-7-21(8-6-20)31-11-15-37(33,34)16-12-31/h2-8,17,29H,1,9-16,18,27H2,(H2,28,32)/b3-2-,24-4+.
What are the key properties of 2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide?
2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 543.72 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 89223151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).