N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide

C26H26N4O4S3 — CID 134517424

IUPACN-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
SMILESC=CC(=O)N1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(Sc2cnc(NC(=O)c3ccsc3)s2)c(C)cc1OC
InChIInChI=1S/C26H26N4O4S3/c1-4-22(31)29-12-17-5-6-18(13-29)30(17)25(33)19-10-21(15(2)9-20(19)34-3)36-23-11-27-26(37-23)28-24(32)16-7-8-35-14-16/h4,7-11,14,17-18H,1,5-6,12-13H2,2-3H3,(H,27,28,32)/t17-,18+
InChIKeyXDWOTVGGPRPVMB-HDICACEKSA-N
MW554.72 g/mol
LogP4.93
Rot. Bonds7

About N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide

N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide (PubChem CID 134517424) has the molecular formula C26H26N4O4S3 and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
PubChem CID134517424
Molecular FormulaC26H26N4O4S3
Molecular Weight554.72 g/mol
Exact Mass554.11
IUPAC NameN-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
SMILESC=CC(=O)N1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(Sc2cnc(NC(=O)c3ccsc3)s2)c(C)cc1OC
InChIInChI=1S/C26H26N4O4S3/c1-4-22(31)29-12-17-5-6-18(13-29)30(17)25(33)19-10-21(15(2)9-20(19)34-3)36-23-11-27-26(37-23)28-24(32)16-7-8-35-14-16/h4,7-11,14,17-18H,1,5-6,12-13H2,2-3H3,(H,27,28,32)/t17-,18+
InChIKeyXDWOTVGGPRPVMB-HDICACEKSA-N
XLogP4.93
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide (CID 134517424) is N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide is C=CC(=O)N1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(Sc2cnc(NC(=O)c3ccsc3)s2)c(C)cc1OC.
What is the InChIKey of N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The InChIKey is XDWOTVGGPRPVMB-HDICACEKSA-N. The full InChI is InChI=1S/C26H26N4O4S3/c1-4-22(31)29-12-17-5-6-18(13-29)30(17)25(33)19-10-21(15(2)9-20(19)34-3)36-23-11-27-26(37-23)28-24(32)16-7-8-35-14-16/h4,7-11,14,17-18H,1,5-6,12-13H2,2-3H3,(H,27,28,32)/t17-,18+.
What are the key properties of N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-methoxy-2-methyl-5-[(1S,5R)-3-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 134517424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).