1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol

C16H16ClF3N4O2S2 — CID 123857785

IUPAC1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol
SMILESC#CCN(c1sc(-c2cncnc2)nc1Cl)C(O)CCS(=O)CCC(F)(F)F
InChIInChI=1S/C16H16ClF3N4O2S2/c1-2-5-24(12(25)3-6-28(26)7-4-16(18,19)20)15-13(17)23-14(27-15)11-8-21-10-22-9-11/h1,8-10,12,25H,3-7H2
InChIKeyMVWHBWJDWDIGKM-UHFFFAOYSA-N
MW452.91 g/mol
LogP3.10
Rot. Bonds9

About 1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol

1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol (PubChem CID 123857785) has the molecular formula C16H16ClF3N4O2S2 and a molecular weight of 452.91 g/mol. Its IUPAC name is 1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol.

Molecular Properties

Compound Name1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol
PubChem CID123857785
Molecular FormulaC16H16ClF3N4O2S2
Molecular Weight452.91 g/mol
Exact Mass452.04
IUPAC Name1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol
SMILESC#CCN(c1sc(-c2cncnc2)nc1Cl)C(O)CCS(=O)CCC(F)(F)F
InChIInChI=1S/C16H16ClF3N4O2S2/c1-2-5-24(12(25)3-6-28(26)7-4-16(18,19)20)15-13(17)23-14(27-15)11-8-21-10-22-9-11/h1,8-10,12,25H,3-7H2
InChIKeyMVWHBWJDWDIGKM-UHFFFAOYSA-N
XLogP3.10
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 118023281
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide
CID 118023750
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 118024108
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 139334105
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfinyl)-N-prop-2-ynylpropanamide
CID 164118574
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 162575529

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol?
The IUPAC name of 1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol (CID 123857785) is 1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol.
What is the SMILES notation for 1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol?
The canonical SMILES for 1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol is C#CCN(c1sc(-c2cncnc2)nc1Cl)C(O)CCS(=O)CCC(F)(F)F.
What is the InChIKey of 1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol?
The InChIKey is MVWHBWJDWDIGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O2S2/c1-2-5-24(12(25)3-6-28(26)7-4-16(18,19)20)15-13(17)23-14(27-15)11-8-21-10-22-9-11/h1,8-10,12,25H,3-7H2.
What are the key properties of 1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol?
1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol has a molecular weight of 452.91 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-prop-2-ynylamino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol is sourced from PubChem (CID 123857785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).