2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane

C30H49ClN6O2S — CID 144731673

IUPAC2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane
SMILESC=C(/C=C(\N=C(C)C)N1CCN(CCO)CC1)Nc1ncc(C=O)s1.CC.CCC.CNc1c(C)cccc1Cl
InChIInChI=1S/C17H25N5O2S.C8H10ClN.C3H8.C2H6/c1-13(2)19-16(22-6-4-21(5-7-22)8-9-23)10-14(3)20-17-18-11-15(12-24)25-17;1-6-4-3-5-7(9)8(6)10-2;1-3-2;1-2/h10-12,23H,3-9H2,1-2H3,(H,18,20);3-5,10H,1-2H3;3H2,1-2H3;1-2H3/b16-10+;;;
InChIKeyXOMUTXWDELPPHF-BCSAYTTPSA-N
MW593.28 g/mol
LogP6.95
Rot. Bonds9

About 2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane

2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane (PubChem CID 144731673) has the molecular formula C30H49ClN6O2S and a molecular weight of 593.28 g/mol. Its IUPAC name is 2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane.

Molecular Properties

Compound Name2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane
PubChem CID144731673
Molecular FormulaC30H49ClN6O2S
Molecular Weight593.28 g/mol
Exact Mass592.33
IUPAC Name2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane
SMILESC=C(/C=C(\N=C(C)C)N1CCN(CCO)CC1)Nc1ncc(C=O)s1.CC.CCC.CNc1c(C)cccc1Cl
InChIInChI=1S/C17H25N5O2S.C8H10ClN.C3H8.C2H6/c1-13(2)19-16(22-6-4-21(5-7-22)8-9-23)10-14(3)20-17-18-11-15(12-24)25-17;1-6-4-3-5-7(9)8(6)10-2;1-3-2;1-2/h10-12,23H,3-9H2,1-2H3,(H,18,20);3-5,10H,1-2H3;3H2,1-2H3;1-2H3/b16-10+;;;
InChIKeyXOMUTXWDELPPHF-BCSAYTTPSA-N
XLogP6.95
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.28
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane?
The IUPAC name of 2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane (CID 144731673) is 2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane.
What is the SMILES notation for 2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane?
The canonical SMILES for 2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane is C=C(/C=C(\N=C(C)C)N1CCN(CCO)CC1)Nc1ncc(C=O)s1.CC.CCC.CNc1c(C)cccc1Cl.
What is the InChIKey of 2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane?
The InChIKey is XOMUTXWDELPPHF-BCSAYTTPSA-N. The full InChI is InChI=1S/C17H25N5O2S.C8H10ClN.C3H8.C2H6/c1-13(2)19-16(22-6-4-21(5-7-22)8-9-23)10-14(3)20-17-18-11-15(12-24)25-17;1-6-4-3-5-7(9)8(6)10-2;1-3-2;1-2/h10-12,23H,3-9H2,1-2H3,(H,18,20);3-5,10H,1-2H3;3H2,1-2H3;1-2H3/b16-10+;;;.
What are the key properties of 2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane?
2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane has a molecular weight of 593.28 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,6-dimethylaniline;ethane;2-[[(3Z)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carbaldehyde;propane is sourced from PubChem (CID 144731673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).